CAS 65750-59-6 (4-Nitrophenyl)methyl (2-mercaptoethyl)carbamate (HCID 3017625)

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Basic information

CAS: 65750-59-6
Standard SMILES: O=C(NCCS)OCc1ccc([N+](=O)[O-])cc1
InChIKey: WZKJVDAVEBGOMU-UHFFFAOYSA-N
Molecular formula: C10H12N2O4S
Average molar mass: 256.28 g/mol
Monoisotopic mass: 256.05177804

Names & identifiers

Preferred name: (4-Nitrophenyl)methyl (2-mercaptoethyl)carbamate
IUPAC: (4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
English name: (4-nitrophenyl)methyl (2-mercaptoethyl)carbamate
Molecular formula: C10H12N2O4S
Molecular weight: 256.28

Names & synonyms

65750-59-6(4-Nitrophenyl)methyl (2-mercaptoethyl)carbamate(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate4-Nitrobenzyl (2-mercaptoethyl)carbamateEINECS 265-909-92-(p-nitrobenzyloxycarbonyl-amino)ethanethiolSCHEMBL6397529SCHEMBL9128787DTXSID30984283Carbamic acid, (2-mercaptoethyl)-, (4-nitrophenyl)methyl esterN-(4-nitrobenzyloxycarbonyl)cysteamineNS00055462

Show more names

DK857Carbamic acid, N-(2-mercaptoethyl)-, (4-nitrophenyl)methyl ester

2-(4-nitrobenzyloxycarbonyl)aminoethylmercaptan2-(p-nitrobenzyloxycarbonylamino)ethylmercaptan(4-Nitrophenyl)methyl hydrogen (2-sulfanylethyl)carbonimidate

Database identifiers

CAS: 65750-59-6
PubChem CID: 3017625
DTXSID: DTXSID30984283
EC Number: 265-909-9
Nikkaji: J307.479J

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 85.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 262

Physicochemical properties

solubility: soluble in Chloroform

Chemistry & industry

Applications · 1 item

Uses4-Nitrobenzyl (2-Mercaptoethyl)carbamate is an intermediate in the synthesis of Thienamycin (T344270). Thienamycin is one of the most potent naturally produced antibiotics known thus far. It has excellent activity against both Gram-positive and Gram-negative bacteria and is resistant to bacterial β-lactamase enzymes.