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

C10H15NO3S — CID 139947022

IUPAC6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CCCC1C(=O)NCCS
InChIInChI=1S/C10H15NO3S/c12-9(11-5-6-15)7-3-1-2-4-8(7)10(13)14/h2,4,7-8,15H,1,3,5-6H2,(H,11,12)(H,13,14)
InChIKeyXWWYIOQAPWPZGM-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.70
Rot. Bonds4

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

6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 139947022) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID139947022
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CCCC1C(=O)NCCS
InChIInChI=1S/C10H15NO3S/c12-9(11-5-6-15)7-3-1-2-4-8(7)10(13)14/h2,4,7-8,15H,1,3,5-6H2,(H,11,12)(H,13,14)
InChIKeyXWWYIOQAPWPZGM-UHFFFAOYSA-N
XLogP0.70
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid (CID 139947022) is 6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid is O=C(O)C1C=CCCC1C(=O)NCCS.
What is the InChIKey of 6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is XWWYIOQAPWPZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c12-9(11-5-6-15)7-3-1-2-4-8(7)10(13)14/h2,4,7-8,15H,1,3,5-6H2,(H,11,12)(H,13,14).
What are the key properties of 6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 139947022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).