3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide

C13H25NOS — CID 107031478

IUPAC3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NC1CCCCCC1C
InChIInChI=1S/C13H25NOS/c1-9(2)12(16)13(15)14-11-8-6-4-5-7-10(11)3/h9-12,16H,4-8H2,1-3H3,(H,14,15)
InChIKeyNJFHRKPEFZLFOA-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.03
Rot. Bonds3

About 3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide

3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide (PubChem CID 107031478) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide.

Molecular Properties

Compound Name3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide
PubChem CID107031478
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NC1CCCCCC1C
InChIInChI=1S/C13H25NOS/c1-9(2)12(16)13(15)14-11-8-6-4-5-7-10(11)3/h9-12,16H,4-8H2,1-3H3,(H,14,15)
InChIKeyNJFHRKPEFZLFOA-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide?
The IUPAC name of 3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide (CID 107031478) is 3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide.
What is the SMILES notation for 3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide?
The canonical SMILES for 3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide is CC(C)C(S)C(=O)NC1CCCCCC1C.
What is the InChIKey of 3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide?
The InChIKey is NJFHRKPEFZLFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-9(2)12(16)13(15)14-11-8-6-4-5-7-10(11)3/h9-12,16H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide?
3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide has a molecular weight of 243.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide is sourced from PubChem (CID 107031478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).