4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid

C12H21NO3S — CID 139938298

IUPAC4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCCC(S)NC(=O)C1CC(C)CCC1C(=O)O
InChIInChI=1S/C12H21NO3S/c1-3-10(17)13-11(14)9-6-7(2)4-5-8(9)12(15)16/h7-10,17H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQGVQVKGGSCAABQ-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.91
Rot. Bonds4

About 4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid

4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 139938298) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID139938298
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCCC(S)NC(=O)C1CC(C)CCC1C(=O)O
InChIInChI=1S/C12H21NO3S/c1-3-10(17)13-11(14)9-6-7(2)4-5-8(9)12(15)16/h7-10,17H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQGVQVKGGSCAABQ-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.91
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
CID 92643804
2-amino-5-methyl-N-pentan-3-ylcyclohexane-1-carboxamide
CID 65456041
4-methyl-2-(4-methylhexan-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114391108
2-methoxycarbonyl-4-methylcyclohexane-1-carboxylic acid
CID 58841229
2-amino-N-hexan-3-yl-5-methylcyclohexane-1-carboxamide
CID 65455479
2-(3-methylpentan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 61463679
2-(1-hydroxybutan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60942127
2-[1-(oxolan-2-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120696096
2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
CID 114390371
2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60791589
2-(3-ethylpentan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63841768
2-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106223865

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid (CID 139938298) is 4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid is CCC(S)NC(=O)C1CC(C)CCC1C(=O)O.
What is the InChIKey of 4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is QGVQVKGGSCAABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-10(17)13-11(14)9-6-7(2)4-5-8(9)12(15)16/h7-10,17H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139938298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).