(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate

C10H12N2O4S — CID 86123043

IUPAC(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
SMILESCSCCNC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4S/c1-17-7-6-11-10(13)16-9-4-2-8(3-5-9)12(14)15/h2-5H,6-7H2,1H3,(H,11,13)
InChIKeyBVVFOXAFNRPEFH-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.05
Rot. Bonds5

About (4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate

(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate (PubChem CID 86123043) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is (4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
PubChem CID86123043
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
SMILESCSCCNC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4S/c1-17-7-6-11-10(13)16-9-4-2-8(3-5-9)12(14)15/h2-5H,6-7H2,1H3,(H,11,13)
InChIKeyBVVFOXAFNRPEFH-UHFFFAOYSA-N
XLogP2.05
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
CID 579779
phenyl N-(2-methylsulfanylethyl)carbamate
CID 60637251
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate
CID 58165148
(4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 155292894
(4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59909568
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
CID 21122114
(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
CID 139535288
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate
CID 155782764
(4-nitrophenyl) N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 153437961

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate?
The IUPAC name of (4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate (CID 86123043) is (4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate.
What is the SMILES notation for (4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate?
The canonical SMILES for (4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate is CSCCNC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate?
The InChIKey is BVVFOXAFNRPEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-17-7-6-11-10(13)16-9-4-2-8(3-5-9)12(14)15/h2-5H,6-7H2,1H3,(H,11,13).
What are the key properties of (4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate?
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate has a molecular weight of 256.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate is sourced from PubChem (CID 86123043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).