5-(3,4-dimethylphenyl)sulfinylpentanenitrile

C13H17NOS — CID 63790520

IUPAC5-(3,4-dimethylphenyl)sulfinylpentanenitrile
SMILESCc1ccc(S(=O)CCCCC#N)cc1C
InChIInChI=1S/C13H17NOS/c1-11-6-7-13(10-12(11)2)16(15)9-5-3-4-8-14/h6-7,10H,3-5,9H2,1-2H3
InChIKeySDCVSGADFPNQEU-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.10
Rot. Bonds5

About 5-(3,4-dimethylphenyl)sulfinylpentanenitrile

5-(3,4-dimethylphenyl)sulfinylpentanenitrile (PubChem CID 63790520) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)sulfinylpentanenitrile.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)sulfinylpentanenitrile
PubChem CID63790520
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name5-(3,4-dimethylphenyl)sulfinylpentanenitrile
SMILESCc1ccc(S(=O)CCCCC#N)cc1C
InChIInChI=1S/C13H17NOS/c1-11-6-7-13(10-12(11)2)16(15)9-5-3-4-8-14/h6-7,10H,3-5,9H2,1-2H3
InChIKeySDCVSGADFPNQEU-UHFFFAOYSA-N
XLogP3.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3,4-dimethylphenyl)sulfinylpentanenitrile 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 5-(3,4-dimethylphenyl)sulfinylpentanenitrile?
The IUPAC name of 5-(3,4-dimethylphenyl)sulfinylpentanenitrile (CID 63790520) is 5-(3,4-dimethylphenyl)sulfinylpentanenitrile.
What is the SMILES notation for 5-(3,4-dimethylphenyl)sulfinylpentanenitrile?
The canonical SMILES for 5-(3,4-dimethylphenyl)sulfinylpentanenitrile is Cc1ccc(S(=O)CCCCC#N)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)sulfinylpentanenitrile?
The InChIKey is SDCVSGADFPNQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-11-6-7-13(10-12(11)2)16(15)9-5-3-4-8-14/h6-7,10H,3-5,9H2,1-2H3.
What are the key properties of 5-(3,4-dimethylphenyl)sulfinylpentanenitrile?
5-(3,4-dimethylphenyl)sulfinylpentanenitrile has a molecular weight of 235.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)sulfinylpentanenitrile is sourced from PubChem (CID 63790520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).