1,5-Pentanedithiol
Product Information
Molecular Formula
C5H12S2
Molecular Weight
136.28
Description
1,5-Pentanedithiol (CAS# 928-98-3) is a useful research chemical.
Synonyms
pentane-1,5-dithiol
IUPAC Name
pentane-1,5-dithiol
SMILES
C(CCS)CCS
InChI
InChI=1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2
InChI Key
KMTUBAIXCBHPIZ-UHFFFAOYSA-N
Boiling Point
215-217 °C
Melting Point
-72 °C
Flash Point
95 °C(203.0 °F)
Purity
98+ %
Density
1.016 g/cm3
Appearance
Colourless liquid with a very unpleasant smell
Storage
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Refractive Index
1.519 (lit.)
LogP
2.01630
Safety Information
Hazards
H302+H312+H332:
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, and P501
Signal Word
Warning
Computed Properties
XLogP3
1.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
4
Exact Mass
136.03804273 g/mol
Monoisotopic Mass
136.03804273 g/mol
Topological Polar Surface Area
2Ų
Heavy Atom Count
7
Formal Charge
0
Complexity
25.3
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
