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

C11H19NO3S — CID 139947000

IUPAC1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1C(=O)NCCS
InChIInChI=1S/C11H19NO3S/c1-11(10(14)15)5-3-2-4-8(11)9(13)12-6-7-16/h8,16H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyZALUVTKCFXWGKX-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.31
Rot. Bonds4

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

1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 139947000) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID139947000
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1C(=O)NCCS
InChIInChI=1S/C11H19NO3S/c1-11(10(14)15)5-3-2-4-8(11)9(13)12-6-7-16/h8,16H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyZALUVTKCFXWGKX-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 139947000) is 1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1C(=O)NCCS.
What is the InChIKey of 1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZALUVTKCFXWGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(10(14)15)5-3-2-4-8(11)9(13)12-6-7-16/h8,16H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid?
1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139947000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).