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

C11H17NO3S — CID 139938287

IUPAC6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
SMILESCCC(S)NC(=O)C1CCC=CC1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-2-9(16)12-10(13)7-5-3-4-6-8(7)11(14)15/h4,6-9,16H,2-3,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyHXQOBQDZWUXUOI-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.44
Rot. Bonds4

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

6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 139938287) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID139938287
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
SMILESCCC(S)NC(=O)C1CCC=CC1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-2-9(16)12-10(13)7-5-3-4-6-8(7)11(14)15/h4,6-9,16H,2-3,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyHXQOBQDZWUXUOI-UHFFFAOYSA-N
XLogP1.44
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid (CID 139938287) is 6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid is CCC(S)NC(=O)C1CCC=CC1C(=O)O.
What is the InChIKey of 6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is HXQOBQDZWUXUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-2-9(16)12-10(13)7-5-3-4-6-8(7)11(14)15/h4,6-9,16H,2-3,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 139938287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).