2-methyl-4-methylsulfanylbutanenitrile

C6H11NS — CID 89271947

IUPAC2-methyl-4-methylsulfanylbutanenitrile
SMILESCSCCC(C)C#N
InChIInChI=1S/C6H11NS/c1-6(5-7)3-4-8-2/h6H,3-4H2,1-2H3
InChIKeyURDPUTYEBSVETE-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.90
Rot. Bonds3

About 2-methyl-4-methylsulfanylbutanenitrile

2-methyl-4-methylsulfanylbutanenitrile (PubChem CID 89271947) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-methyl-4-methylsulfanylbutanenitrile
PubChem CID89271947
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name2-methyl-4-methylsulfanylbutanenitrile
SMILESCSCCC(C)C#N
InChIInChI=1S/C6H11NS/c1-6(5-7)3-4-8-2/h6H,3-4H2,1-2H3
InChIKeyURDPUTYEBSVETE-UHFFFAOYSA-N
XLogP1.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methyl-4-methylsulfanylbutanenitrile 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 2-methyl-4-methylsulfanylbutanenitrile?
The IUPAC name of 2-methyl-4-methylsulfanylbutanenitrile (CID 89271947) is 2-methyl-4-methylsulfanylbutanenitrile.
What is the SMILES notation for 2-methyl-4-methylsulfanylbutanenitrile?
The canonical SMILES for 2-methyl-4-methylsulfanylbutanenitrile is CSCCC(C)C#N.
What is the InChIKey of 2-methyl-4-methylsulfanylbutanenitrile?
The InChIKey is URDPUTYEBSVETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-6(5-7)3-4-8-2/h6H,3-4H2,1-2H3.
What are the key properties of 2-methyl-4-methylsulfanylbutanenitrile?
2-methyl-4-methylsulfanylbutanenitrile has a molecular weight of 129.23 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanylbutanenitrile is sourced from PubChem (CID 89271947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).