S-(N-Benzylthiocarbamoyl)cysteine
Basic information
- CAS
35446-36-7- Standard SMILES
N[C@@H](CSC(=S)NCc1ccccc1)C(=O)O- InChIKey
RSTSYGXUDMJEFP-VIFPVBQESA-N- Molecular formula
- C11H14N2O2S2
- Average molar mass
- 270.4 g/mol
- Monoisotopic mass
- 270.04967004
Overview
metabolite of cysteine conjugate of benzylisothiocyanate; RN given refers to (L)-isomer; structure given in first source
Names & identifiers
- Preferred name
- S-(N-Benzylthiocarbamoyl)cysteine
- IUPAC
- (2R)-2-amino-3-(benzylcarbamothioylsulfanyl)propanoic acid
- English name
- S-[N-Benzyl(thiocarbamoyl)]-L-cysteine
- Molecular formula
- C11H14N2O2S2
- Molecular weight
- 270.37
Names & synonyms
35446-36-7S-(N-Benzylthiocarbamoyl)cysteineBenzylisothiocyanate cysteine conjugateS-(N-Benzylthiocarbamoyl)-L-cysteineDTXSID90188947RefChem:180580DTXCID50111438S-[N-Benzyl(thiocarbamoyl)]-L-cysteine(2R)-2-amino-3-(benzylcarbamothioylsulfanyl)propanoic acidUratonL-Cysteine, (phenylmethyl)carbamodithioate (ester)SCHEMBL1157843
Show more names
L-Cysteine (PhenylMethyl)carbaModithioateL-Cysteine, S-[[(phenylmethyl)amino]thioxomethyl]-
(R)-2-Amino-3-((benzylcarbamothioyl)thio)propanoic acidS-(Benzylcarbamothioyl)-L-cysteineMFCD00133804AKOS027327212DB-289530S-[N-BENZYL (THIOCARBAMOYL)]-L-CYSTEINE(2R)-2-amino-3-[(benzylcarbamothioyl)sulfanyl]propanoic acid(2R)-2-amino-3-(N-benzyl-C-sulfanyl-carbonimidoyl)sulfanyl-propanoic acid
Database identifiers
- CAS
35446-36-7- PubChem CID
- 3036951
- DTXSID
DTXSID90188947
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 268
Physicochemical properties
- Melting point
- 191 · 191-193
- Boiling point
- 459.8 · 459.8±55.0 °C(Predicted)
- Density
- 1.363 · 1.363±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- DMSO (Slightly, Sonicated)
- form
- Solid
- pka
- 1.93 · 1.93±0.10(Predicted)
- color
- White to Off-White
- Hazard Codes
- Xi
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hazard_code
- Xi
Chemistry & industry
Applications
UsesInduction of Glutathione S-transerase (GST) activity by anticarcinogenic compounds is believed to be a major mechanism for carcinogen detoxification. This compound has shown to induce Glutathione S- transerase activity in target organs of mice with no apparent toxic effects.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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