3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile

C13H17NOS — CID 107770628

IUPAC3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile
SMILESCC(O)C(C)SCC(C#N)c1ccccc1
InChIInChI=1S/C13H17NOS/c1-10(15)11(2)16-9-13(8-14)12-6-4-3-5-7-12/h3-7,10-11,13,15H,9H2,1-2H3
InChIKeyYYGPGLSGBNCCJR-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.80
Rot. Bonds5

About 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile

3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile (PubChem CID 107770628) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile
PubChem CID107770628
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile
SMILESCC(O)C(C)SCC(C#N)c1ccccc1
InChIInChI=1S/C13H17NOS/c1-10(15)11(2)16-9-13(8-14)12-6-4-3-5-7-12/h3-7,10-11,13,15H,9H2,1-2H3
InChIKeyYYGPGLSGBNCCJR-UHFFFAOYSA-N
XLogP2.80
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-hydroxy-2-phenylpropanenitrile
CID 11008065
ethane;2-phenylbutanenitrile
CID 91343198
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide
CID 107770788
3-[butan-2-yl(methyl)amino]-2-phenylpropanenitrile
CID 64538564
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 64535790
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile
CID 102924899
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 64536573
3-(3-chlorophenyl)sulfanyl-2-phenylpropanenitrile
CID 64537162
4-bromo-2-phenylbutanenitrile
CID 21424265
2-phenylpent-4-ynenitrile
CID 121216433
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol
CID 103520071

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile?
The IUPAC name of 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile (CID 107770628) is 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile is CC(O)C(C)SCC(C#N)c1ccccc1.
What is the InChIKey of 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile?
The InChIKey is YYGPGLSGBNCCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10(15)11(2)16-9-13(8-14)12-6-4-3-5-7-12/h3-7,10-11,13,15H,9H2,1-2H3.
What are the key properties of 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile?
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile has a molecular weight of 235.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile is sourced from PubChem (CID 107770628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).