3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile

C9H11NOS — CID 79118234

IUPAC3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile
SMILESCc1ccsc1C(C)(O)CC#N
InChIInChI=1S/C9H11NOS/c1-7-3-6-12-8(7)9(2,11)4-5-10/h3,6,11H,4H2,1-2H3
InChIKeyWNKRCOOTKSQWEC-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.18
Rot. Bonds2

About 3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile

3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile (PubChem CID 79118234) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile
PubChem CID79118234
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile
SMILESCc1ccsc1C(C)(O)CC#N
InChIInChI=1S/C9H11NOS/c1-7-3-6-12-8(7)9(2,11)4-5-10/h3,6,11H,4H2,1-2H3
InChIKeyWNKRCOOTKSQWEC-UHFFFAOYSA-N
XLogP2.18
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylthiophen-2-yl)pent-4-en-2-ol
CID 79734594
1-(4-ethylphenyl)-2-(3-methylthiophen-2-yl)propan-2-ol
CID 63990522
4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile
CID 113318948
2-(3-methylthiophen-2-yl)-1-thiophen-3-ylpropan-2-ol
CID 65148928
1-(2,6-difluorophenyl)-2-(3-methylthiophen-2-yl)propan-2-ol
CID 114931026
(3S)-3-hydroxy-3-phenylbutanenitrile
CID 792926
2-(1-bromo-2-methylpropan-2-yl)-3-methylthiophene
CID 83692596
(2S)-2-(3-methylthiophen-2-yl)butan-2-amine
CID 130055008
1-(3-methylthiophen-2-yl)-1-phenylethanol
CID 63991510
1-(3-methylthiophen-2-yl)-1-phenylpropan-1-ol
CID 79990862
2-fluoro-2-(3-methylthiophen-2-yl)propan-1-amine
CID 112565165
1-(2,5-dimethylphenyl)-1-(3-methylthiophen-2-yl)ethanol
CID 63990708

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile?
The IUPAC name of 3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile (CID 79118234) is 3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile.
What is the SMILES notation for 3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile?
The canonical SMILES for 3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile is Cc1ccsc1C(C)(O)CC#N.
What is the InChIKey of 3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile?
The InChIKey is WNKRCOOTKSQWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7-3-6-12-8(7)9(2,11)4-5-10/h3,6,11H,4H2,1-2H3.
What are the key properties of 3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile?
3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile has a molecular weight of 181.26 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile is sourced from PubChem (CID 79118234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).