1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid

C12H21NO3S — CID 139947008

IUPAC1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1C(=O)NCCCS
InChIInChI=1S/C12H21NO3S/c1-12(11(15)16)6-3-2-5-9(12)10(14)13-7-4-8-17/h9,17H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyZCMZAPGWAIMMFK-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.70
Rot. Bonds5

About 1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid

1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 139947008) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID139947008
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1C(=O)NCCCS
InChIInChI=1S/C12H21NO3S/c1-12(11(15)16)6-3-2-5-9(12)10(14)13-7-4-8-17/h9,17H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyZCMZAPGWAIMMFK-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid (CID 139947008) is 1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1C(=O)NCCCS.
What is the InChIKey of 1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZCMZAPGWAIMMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-12(11(15)16)6-3-2-5-9(12)10(14)13-7-4-8-17/h9,17H,2-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid?
1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139947008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).