4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile

C10H10FNO2S — CID 79014855

IUPAC4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(SCC(O)CO)c(F)c1
InChIInChI=1S/C10H10FNO2S/c11-9-3-7(4-12)1-2-10(9)15-6-8(14)5-13/h1-3,8,13-14H,5-6H2
InChIKeyVKBQVXQPYNHECD-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.14
Rot. Bonds4

About 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile

4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile (PubChem CID 79014855) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile
PubChem CID79014855
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(SCC(O)CO)c(F)c1
InChIInChI=1S/C10H10FNO2S/c11-9-3-7(4-12)1-2-10(9)15-6-8(14)5-13/h1-3,8,13-14H,5-6H2
InChIKeyVKBQVXQPYNHECD-UHFFFAOYSA-N
XLogP1.14
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile 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

2-(4-cyano-2-fluorophenyl)sulfanylacetamide
CID 130160378
2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 79682931
4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66103327
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 79671989
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile
CID 81302652
3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 104590977
3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
CID 103705904
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile (CID 79014855) is 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile is N#Cc1ccc(SCC(O)CO)c(F)c1.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile?
The InChIKey is VKBQVXQPYNHECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2S/c11-9-3-7(4-12)1-2-10(9)15-6-8(14)5-13/h1-3,8,13-14H,5-6H2.
What are the key properties of 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile?
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile has a molecular weight of 227.26 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile is sourced from PubChem (CID 79014855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).