2-(Phenylcarbonothioylthio)propanoic acid
Product Information
Molecular Formula
C10H10O2S2
Molecular Weight
226.32
Description
2-(Phenylcarbonothioylthio)propanoic acid (CAS# 78751-36-7 ) is a useful research chemical.
Synonyms
2-(benzenecarbonothioylsulfanyl)propanoic acid
IUPAC Name
2-(benzenecarbonothioylsulfanyl)propanoic acid
SMILES
CC(C(=O)O)SC(=S)C1=CC=CC=C1
InChI
InChI=1S/C10H10O2S2/c1-7(9(11)12)14-10(13)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)
InChI Key
HPSQKMAZWIIJBT-UHFFFAOYSA-N
Purity
Min. 97 %
LogP
2.56840
Safety Information
Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
H335:
May cause respiratory irritation.
Causes skin irritation.
H319:
Causes serious eye irritation.
H335:
May cause respiratory irritation.
Precautionary Statement
P101:
If medical advice is needed, have product container or label at hand.
P102:
Keep out of reach of children.
P103:
Read label before use.
P231:
Handle under inert gas.
P235:
Keep cool.
P262:
Do not get in eyes, on skin, or on clothing.
P305+P351+P338:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
P410:
Protect from sunlight.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.
If medical advice is needed, have product container or label at hand.
P102:
Keep out of reach of children.
P103:
Read label before use.
P231:
Handle under inert gas.
P235:
Keep cool.
P262:
Do not get in eyes, on skin, or on clothing.
P305+P351+P338:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
P410:
Protect from sunlight.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.
Signal Word
Warning
Computed Properties
XLogP3
2.9
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
226.01222190 g/mol
Monoisotopic Mass
226.01222190 g/mol
Topological Polar Surface Area
94.7Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
222
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-112175154-A | Particle size controllable silicon-fluorine polymer nano particle and preparation method and application thereof | 2020-10-09 |
| CN-112175503-A | Super-smooth coating | 2020-10-09 |
| CN-112175503-B | Super-smooth coating | 2020-10-09 |
| CN-112048044-A | Method for obtaining polymers with different morphologies through induced self-assembly | 2020-09-10 |
| CN-112048225-A | Super-hydrophobic coating with micro-nano hierarchical structure and preparation method thereof | 2020-09-10 |
| CN-112048225-B | Super-hydrophobic coating with micro-nano hierarchical structure and preparation method thereof | 2020-09-10 |
| CN-111378079-A | Star-shaped polycarboxylate superplasticizer with controllable molecular structure and preparation method thereof | 2018-12-31 |
| WO-2020122422-A1 | Acrylic copolymer, preparation method therefor, and acrylic copolymer composition comprising same | 2018-12-13 |
| CN-111801362-A | Acrylic copolymer, method for preparing the same, and acrylic copolymer composition comprising the same | 2018-12-13 |
| EP-3750928-A1 | Acrylic copolymer, preparation method therefor, and acrylic copolymer composition comprising same | 2018-12-13 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 18952446 | 2008-12-01 | Substituted hippurates and hippurate analogs as substrates and inhibitors of peptidylglycine alpha-hydroxylating monooxygenase (PHM) | Bioorganic & medicinal chemistry |
