6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid

C10H15NO3S — CID 139938308

IUPAC6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
SMILESCC(S)NC(=O)C1CCC=CC1C(=O)O
InChIInChI=1S/C10H15NO3S/c1-6(15)11-9(12)7-4-2-3-5-8(7)10(13)14/h3,5-8,15H,2,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyKZKDHBQNPARUST-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.05
Rot. Bonds3

About 6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid

6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 139938308) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID139938308
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
SMILESCC(S)NC(=O)C1CCC=CC1C(=O)O
InChIInChI=1S/C10H15NO3S/c1-6(15)11-9(12)7-4-2-3-5-8(7)10(13)14/h3,5-8,15H,2,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyKZKDHBQNPARUST-UHFFFAOYSA-N
XLogP1.05
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-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 6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid (CID 139938308) is 6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid is CC(S)NC(=O)C1CCC=CC1C(=O)O.
What is the InChIKey of 6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is KZKDHBQNPARUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-6(15)11-9(12)7-4-2-3-5-8(7)10(13)14/h3,5-8,15H,2,4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 139938308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).