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

C11H19NO3S — CID 139938297

IUPAC4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(C(=O)NC(C)S)C1
InChIInChI=1S/C11H19NO3S/c1-6-3-4-8(11(14)15)9(5-6)10(13)12-7(2)16/h6-9,16H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyICEWZWSYENGGMY-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.52
Rot. Bonds3

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

4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 139938297) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID139938297
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(C(=O)NC(C)S)C1
InChIInChI=1S/C11H19NO3S/c1-6-3-4-8(11(14)15)9(5-6)10(13)12-7(2)16/h6-9,16H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyICEWZWSYENGGMY-UHFFFAOYSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 139938297) is 4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(C(=O)NC(C)S)C1.
What is the InChIKey of 4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ICEWZWSYENGGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-6-3-4-8(11(14)15)9(5-6)10(13)12-7(2)16/h6-9,16H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid?
4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139938297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).