3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile

C11H11F2NOS — CID 81294069

IUPAC3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile
SMILESCC(CCO)Sc1c(F)cc(C#N)cc1F
InChIInChI=1S/C11H11F2NOS/c1-7(2-3-15)16-11-9(12)4-8(6-14)5-10(11)13/h4-5,7,15H,2-3H2,1H3
InChIKeyUHJRCBGSSARGIZ-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.70
Rot. Bonds4

About 3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile

3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile (PubChem CID 81294069) has the molecular formula C11H11F2NOS and a molecular weight of 243.28 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile
PubChem CID81294069
Molecular FormulaC11H11F2NOS
Molecular Weight243.28 g/mol
Exact Mass243.05
IUPAC Name3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile
SMILESCC(CCO)Sc1c(F)cc(C#N)cc1F
InChIInChI=1S/C11H11F2NOS/c1-7(2-3-15)16-11-9(12)4-8(6-14)5-10(11)13/h4-5,7,15H,2-3H2,1H3
InChIKeyUHJRCBGSSARGIZ-UHFFFAOYSA-N
XLogP2.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile 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

5-fluoro-6-(2-hydroxyethoxy)pyridine-3-carbonitrile;2-methylpropane
CID 172604288
4-tert-butylsulfanyl-3,5-difluorobenzonitrile
CID 81283930
3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
CID 106348887
4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile
CID 81051993
5-(4-hydroxybutan-2-ylsulfanyl)pyridine-2-carbonitrile
CID 115489997
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
3,5-difluoro-4-[(4-hydroxy-3-methylbutan-2-yl)amino]benzonitrile
CID 113240534
5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile
CID 66137864
3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol
CID 107303712
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
4-(4-hydroxybutan-2-ylsulfanyl)quinoline-3-carbonitrile
CID 66136967
4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile
CID 55292784

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile (CID 81294069) is 3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile is CC(CCO)Sc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile?
The InChIKey is UHJRCBGSSARGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NOS/c1-7(2-3-15)16-11-9(12)4-8(6-14)5-10(11)13/h4-5,7,15H,2-3H2,1H3.
What are the key properties of 3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile?
3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile has a molecular weight of 243.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 81294069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).