6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid

C11H17NO3S — CID 139947019

IUPAC6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CCCC1C(=O)NCCCS
InChIInChI=1S/C11H17NO3S/c13-10(12-6-3-7-16)8-4-1-2-5-9(8)11(14)15/h2,5,8-9,16H,1,3-4,6-7H2,(H,12,13)(H,14,15)
InChIKeyVVXFRBUIUKWQKM-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.09
Rot. Bonds5

About 6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid

6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 139947019) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID139947019
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CCCC1C(=O)NCCCS
InChIInChI=1S/C11H17NO3S/c13-10(12-6-3-7-16)8-4-1-2-5-9(8)11(14)15/h2,5,8-9,16H,1,3-4,6-7H2,(H,12,13)(H,14,15)
InChIKeyVVXFRBUIUKWQKM-UHFFFAOYSA-N
XLogP1.09
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid (CID 139947019) is 6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid is O=C(O)C1C=CCCC1C(=O)NCCCS.
What is the InChIKey of 6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is VVXFRBUIUKWQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c13-10(12-6-3-7-16)8-4-1-2-5-9(8)11(14)15/h2,5,8-9,16H,1,3-4,6-7H2,(H,12,13)(H,14,15).
What are the key properties of 6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 139947019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).