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

C12H19NO3S — CID 139938291

IUPAC4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
SMILESCCC(S)NC(=O)C1CC(C)C=CC1C(=O)O
InChIInChI=1S/C12H19NO3S/c1-3-10(17)13-11(14)9-6-7(2)4-5-8(9)12(15)16/h4-5,7-10,17H,3,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOEEWPTRLNZJRHH-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.68
Rot. Bonds4

About 4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid

4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 139938291) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID139938291
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
SMILESCCC(S)NC(=O)C1CC(C)C=CC1C(=O)O
InChIInChI=1S/C12H19NO3S/c1-3-10(17)13-11(14)9-6-7(2)4-5-8(9)12(15)16/h4-5,7-10,17H,3,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOEEWPTRLNZJRHH-UHFFFAOYSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.68
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 4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid (CID 139938291) is 4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid is CCC(S)NC(=O)C1CC(C)C=CC1C(=O)O.
What is the InChIKey of 4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is OEEWPTRLNZJRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-10(17)13-11(14)9-6-7(2)4-5-8(9)12(15)16/h4-5,7-10,17H,3,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid?
4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 139938291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).