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

C14H17NO3S — CID 120974542

IUPAC2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)NCCSc1ccccc1
InChIInChI=1S/C14H17NO3S/c16-13(11-6-7-12(11)14(17)18)15-8-9-19-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)(H,17,18)
InChIKeyUQLHKUYTKDKOND-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.01
Rot. Bonds6

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

2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 120974542) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID120974542
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)NCCSc1ccccc1
InChIInChI=1S/C14H17NO3S/c16-13(11-6-7-12(11)14(17)18)15-8-9-19-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)(H,17,18)
InChIKeyUQLHKUYTKDKOND-UHFFFAOYSA-N
XLogP2.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.01
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)cyclopentane-1-carboxylic acid
CID 103978477
N-(2-phenylsulfanylethyl)pyrrolidine-2-carboxamide
CID 60717864
3-methyl-N-(2-phenylsulfanylethyl)piperidine-2-carboxamide
CID 107067830
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
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
2-[2-(2-fluorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974497
N-(2-phenylsulfanylethyl)thiomorpholine-3-carboxamide
CID 82908901
trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide
CID 51968728
2-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]cyclopentane-1-carboxamide
CID 110015113
N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51261915
(1S,2R,4S)-N-[2-(4-chlorophenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98613749

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid (CID 120974542) is 2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)NCCSc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is UQLHKUYTKDKOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13(11-6-7-12(11)14(17)18)15-8-9-19-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)(H,17,18).
What are the key properties of 2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid?
2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).