1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid

C16H21NO3S — CID 57088919

IUPAC1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)CCCCC1SCCc1ccccc1
InChIInChI=1S/C16H21NO3S/c17-14(18)16(15(19)20)10-5-4-8-13(16)21-11-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H2,17,18)(H,19,20)
InChIKeyWSQPNTRXHLBZAE-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.46
Rot. Bonds6

About 1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid

1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid (PubChem CID 57088919) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid
PubChem CID57088919
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)CCCCC1SCCc1ccccc1
InChIInChI=1S/C16H21NO3S/c17-14(18)16(15(19)20)10-5-4-8-13(16)21-11-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H2,17,18)(H,19,20)
InChIKeyWSQPNTRXHLBZAE-UHFFFAOYSA-N
XLogP2.46
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid (CID 57088919) is 1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid is NC(=O)C1(C(=O)O)CCCCC1SCCc1ccccc1.
What is the InChIKey of 1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid?
The InChIKey is WSQPNTRXHLBZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c17-14(18)16(15(19)20)10-5-4-8-13(16)21-11-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H2,17,18)(H,19,20).
What are the key properties of 1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid?
1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-2-(2-phenylethylsulfanyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57088919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).