S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate

C13H14N2O5S — CID 88722537

IUPACS-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate
SMILESC/C=C(\CNC(=O)OCc1ccc([N+](=O)[O-])cc1)SC=O
InChIInChI=1S/C13H14N2O5S/c1-2-12(21-9-16)7-14-13(17)20-8-10-3-5-11(6-4-10)15(18)19/h2-6,9H,7-8H2,1H3,(H,14,17)/b12-2+
InChIKeyKKQBFXVFQIPDIM-SWGQDTFXSA-N
MW310.33 g/mol
LogP2.65
Rot. Bonds7

About S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate

S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate (PubChem CID 88722537) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate.

Molecular Properties

Compound NameS-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate
PubChem CID88722537
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC NameS-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate
SMILESC/C=C(\CNC(=O)OCc1ccc([N+](=O)[O-])cc1)SC=O
InChIInChI=1S/C13H14N2O5S/c1-2-12(21-9-16)7-14-13(17)20-8-10-3-5-11(6-4-10)15(18)19/h2-6,9H,7-8H2,1H3,(H,14,17)/b12-2+
InChIKeyKKQBFXVFQIPDIM-SWGQDTFXSA-N
XLogP2.65
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate
CID 21150662
N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate
CID 88663538
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid
CID 88697165

Frequently Asked Questions

What is the IUPAC name of S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate?
The IUPAC name of S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate (CID 88722537) is S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate.
What is the SMILES notation for S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate?
The canonical SMILES for S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate is C/C=C(\CNC(=O)OCc1ccc([N+](=O)[O-])cc1)SC=O.
What is the InChIKey of S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate?
The InChIKey is KKQBFXVFQIPDIM-SWGQDTFXSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-2-12(21-9-16)7-14-13(17)20-8-10-3-5-11(6-4-10)15(18)19/h2-6,9H,7-8H2,1H3,(H,14,17)/b12-2+.
What are the key properties of S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate?
S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate has a molecular weight of 310.33 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-1-[(4-nitrophenyl)methoxycarbonylamino]but-2-en-2-yl] methanethioate is sourced from PubChem (CID 88722537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).