2-(hydroxymethyl)-4-methylsulfanylbutanenitrile

C6H11NOS — CID 14669434

IUPAC2-(hydroxymethyl)-4-methylsulfanylbutanenitrile
SMILESCSCCC(C#N)CO
InChIInChI=1S/C6H11NOS/c1-9-3-2-6(4-7)5-8/h6,8H,2-3,5H2,1H3
InChIKeyICTADBHEXXENOF-UHFFFAOYSA-N
MW145.23 g/mol
LogP0.87
Rot. Bonds4

About 2-(hydroxymethyl)-4-methylsulfanylbutanenitrile

2-(hydroxymethyl)-4-methylsulfanylbutanenitrile (PubChem CID 14669434) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-methylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-methylsulfanylbutanenitrile
PubChem CID14669434
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name2-(hydroxymethyl)-4-methylsulfanylbutanenitrile
SMILESCSCCC(C#N)CO
InChIInChI=1S/C6H11NOS/c1-9-3-2-6(4-7)5-8/h6,8H,2-3,5H2,1H3
InChIKeyICTADBHEXXENOF-UHFFFAOYSA-N
XLogP0.87
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(hydroxymethyl)-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-(hydroxymethyl)-4-methylsulfanylbutanenitrile?
The IUPAC name of 2-(hydroxymethyl)-4-methylsulfanylbutanenitrile (CID 14669434) is 2-(hydroxymethyl)-4-methylsulfanylbutanenitrile.
What is the SMILES notation for 2-(hydroxymethyl)-4-methylsulfanylbutanenitrile?
The canonical SMILES for 2-(hydroxymethyl)-4-methylsulfanylbutanenitrile is CSCCC(C#N)CO.
What is the InChIKey of 2-(hydroxymethyl)-4-methylsulfanylbutanenitrile?
The InChIKey is ICTADBHEXXENOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-9-3-2-6(4-7)5-8/h6,8H,2-3,5H2,1H3.
What are the key properties of 2-(hydroxymethyl)-4-methylsulfanylbutanenitrile?
2-(hydroxymethyl)-4-methylsulfanylbutanenitrile has a molecular weight of 145.23 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-methylsulfanylbutanenitrile is sourced from PubChem (CID 14669434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).