(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate

C10H12N2O4S — CID 3017625

IUPAC(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
SMILESO=C(NCCS)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4S/c13-10(11-5-6-17)16-7-8-1-3-9(4-2-8)12(14)15/h1-4,17H,5-7H2,(H,11,13)
InChIKeyWZKJVDAVEBGOMU-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.75
Rot. Bonds5

About (4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate

(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate (PubChem CID 3017625) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
PubChem CID3017625
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
SMILESO=C(NCCS)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4S/c13-10(11-5-6-17)16-7-8-1-3-9(4-2-8)12(14)15/h1-4,17H,5-7H2,(H,11,13)
InChIKeyWZKJVDAVEBGOMU-UHFFFAOYSA-N
XLogP1.75
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
(Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid
CID 88735376
(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
CID 66606031
(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate
CID 70512466
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate (CID 3017625) is (4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate is O=C(NCCS)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate?
The InChIKey is WZKJVDAVEBGOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c13-10(11-5-6-17)16-7-8-1-3-9(4-2-8)12(14)15/h1-4,17H,5-7H2,(H,11,13).
What are the key properties of (4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate?
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate has a molecular weight of 256.28 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate is sourced from PubChem (CID 3017625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).