ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate

C12H13NO3S — CID 69128190

IUPACethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
SMILESCCOC(=O)NC(=O)C=CSc1ccccc1
InChIInChI=1S/C12H13NO3S/c1-2-16-12(15)13-11(14)8-9-17-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,13,14,15)
InChIKeyRZWQMNZKLPEHGG-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.57
Rot. Bonds4

About ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate

ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate (PubChem CID 69128190) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
PubChem CID69128190
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Nameethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
SMILESCCOC(=O)NC(=O)C=CSc1ccccc1
InChIInChI=1S/C12H13NO3S/c1-2-16-12(15)13-11(14)8-9-17-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,13,14,15)
InChIKeyRZWQMNZKLPEHGG-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-phenylsulfanylpent-1-en-3-one
CID 14224807
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
(E)-N-(2-methoxyphenyl)-3-phenylsulfanylprop-2-enamide
CID 9453588
(E)-N-(2,3-dimethylphenyl)-3-phenylsulfanylprop-2-enamide
CID 9069905
azane;(E)-3-phenylsulfanylprop-2-enoic acid
CID 131666969
ethyl (E)-3-naphthalen-2-ylsulfanylprop-2-enoate
CID 134997345
(E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 67997746
3-phenylsulfanylprop-2-enoate
CID 4914453
methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate
CID 9088297
(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one
CID 175599085
N-(3-fluoro-4-methylphenyl)-3-phenylsulfanylprop-2-enamide
CID 84925586
3-phenylsulfanylprop-2-enyl acetate
CID 85397386

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate?
The IUPAC name of ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate (CID 69128190) is ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate.
What is the SMILES notation for ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate?
The canonical SMILES for ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate is CCOC(=O)NC(=O)C=CSc1ccccc1.
What is the InChIKey of ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate?
The InChIKey is RZWQMNZKLPEHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-2-16-12(15)13-11(14)8-9-17-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,13,14,15).
What are the key properties of ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate?
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate has a molecular weight of 251.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate is sourced from PubChem (CID 69128190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).