6-ethylsulfanyl-4-methyl-3-oxohexanenitrile

C9H15NOS — CID 88577420

IUPAC6-ethylsulfanyl-4-methyl-3-oxohexanenitrile
SMILESCCSCCC(C)C(=O)CC#N
InChIInChI=1S/C9H15NOS/c1-3-12-7-5-8(2)9(11)4-6-10/h8H,3-5,7H2,1-2H3
InChIKeyAMOWDACWDNMTHN-UHFFFAOYSA-N
MW185.29 g/mol
LogP2.25
Rot. Bonds6

About 6-ethylsulfanyl-4-methyl-3-oxohexanenitrile

6-ethylsulfanyl-4-methyl-3-oxohexanenitrile (PubChem CID 88577420) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 6-ethylsulfanyl-4-methyl-3-oxohexanenitrile.

Molecular Properties

Compound Name6-ethylsulfanyl-4-methyl-3-oxohexanenitrile
PubChem CID88577420
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name6-ethylsulfanyl-4-methyl-3-oxohexanenitrile
SMILESCCSCCC(C)C(=O)CC#N
InChIInChI=1S/C9H15NOS/c1-3-12-7-5-8(2)9(11)4-6-10/h8H,3-5,7H2,1-2H3
InChIKeyAMOWDACWDNMTHN-UHFFFAOYSA-N
XLogP2.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-ethylsulfanyl-4-methyl-3-oxohexanenitrile 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 6-ethylsulfanyl-4-methyl-3-oxohexanenitrile?
The IUPAC name of 6-ethylsulfanyl-4-methyl-3-oxohexanenitrile (CID 88577420) is 6-ethylsulfanyl-4-methyl-3-oxohexanenitrile.
What is the SMILES notation for 6-ethylsulfanyl-4-methyl-3-oxohexanenitrile?
The canonical SMILES for 6-ethylsulfanyl-4-methyl-3-oxohexanenitrile is CCSCCC(C)C(=O)CC#N.
What is the InChIKey of 6-ethylsulfanyl-4-methyl-3-oxohexanenitrile?
The InChIKey is AMOWDACWDNMTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-3-12-7-5-8(2)9(11)4-6-10/h8H,3-5,7H2,1-2H3.
What are the key properties of 6-ethylsulfanyl-4-methyl-3-oxohexanenitrile?
6-ethylsulfanyl-4-methyl-3-oxohexanenitrile has a molecular weight of 185.29 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-4-methyl-3-oxohexanenitrile is sourced from PubChem (CID 88577420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).