tert-Butyl benzodithioate
Product Information
Molecular Formula
C11H14S2
Molecular Weight
210.36
Description
Benzenecarbodithioic acid, 1,1-dimethylethyl ester is a bioactive compounds. Its multifarious therapeutic attributes encompass unparalleled antioxidant and anti-inflammatory prowess, thereby rendering it a compelling remedy for debilitating conditions including rheumatoid arthritis, atherosclerosis, and neurodegenerative disorders. It impairs tumor proliferation and triggers apoptosis, thereby exhibiting tantalizing prospects in the realm of cancer therapeutics. By virtue of its remarkable stability and commendable bioavailability, it unfurls remarkable vistas for biomedical innovation and advances in forthcoming drug development initiatives.
Synonyms
tert-Butyl dithiobenzoate; 2-Methyl-2-propylbenzodithiolate; t-Butyl dithiobenzoate; Benzenecarbodithioic acid, 1,1-dimethylethyl ester; 2-Methyl-2-propanyl benzenecarbodithioate
IUPAC Name
tert-butyl benzenecarbodithioate
SMILES
CC(C)(C)SC(=S)C1=CC=CC=C1
InChI
InChI=1S/C11H14S2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChI Key
NNADJWNJTLVMSL-UHFFFAOYSA-N
Boiling Point
105 °C at 0.5 Torr
Melting Point
°C
Flash Point
°C (C.C)
Purity
95%
Density
1.093±0.06 g/cm3
Computed Properties
XLogP3
3.9
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
210.05369279 g/mol
Monoisotopic Mass
210.05369279 g/mol
Topological Polar Surface Area
57.4Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
173
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
