2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid

C15H19NO3S — CID 103978477

IUPAC2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(=O)NCCSc1ccccc1
InChIInChI=1S/C15H19NO3S/c17-14(12-7-4-8-13(12)15(18)19)16-9-10-20-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)(H,18,19)
InChIKeyOXTQFGFTHSCHDG-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.40
Rot. Bonds6

About 2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid

2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid (PubChem CID 103978477) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid
PubChem CID103978477
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(=O)NCCSc1ccccc1
InChIInChI=1S/C15H19NO3S/c17-14(12-7-4-8-13(12)15(18)19)16-9-10-20-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)(H,18,19)
InChIKeyOXTQFGFTHSCHDG-UHFFFAOYSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974542
2-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]cyclopentane-1-carboxamide
CID 110015113
N-(2-phenylsulfanylethyl)pyrrolidine-2-carboxamide
CID 60717864
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
3-methyl-N-(2-phenylsulfanylethyl)piperidine-2-carboxamide
CID 107067830
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
N-(2-phenylsulfanylethyl)-4-(propylamino)oxolane-3-carboxamide
CID 66255768
N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119272240
cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124524957
2-[2-(2-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106259952
(2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
CID 40602013
(2R)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
CID 40602011

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid (CID 103978477) is 2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1C(=O)NCCSc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid?
The InChIKey is OXTQFGFTHSCHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(12-7-4-8-13(12)15(18)19)16-9-10-20-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)(H,18,19).
What are the key properties of 2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid?
2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103978477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).