3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile

C10H10FNO2S — CID 170819899

IUPAC3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(C(O)C(O)CS)c1
InChIInChI=1S/C10H10FNO2S/c11-8-2-1-6(4-12)3-7(8)10(14)9(13)5-15/h1-3,9-10,13-15H,5H2
InChIKeyQLUVPIUPGTWJGL-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.02
Rot. Bonds3

About 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile

3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile (PubChem CID 170819899) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
PubChem CID170819899
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(C(O)C(O)CS)c1
InChIInChI=1S/C10H10FNO2S/c11-8-2-1-6(4-12)3-7(8)10(14)9(13)5-15/h1-3,9-10,13-15H,5H2
InChIKeyQLUVPIUPGTWJGL-UHFFFAOYSA-N
XLogP1.02
TPSA64.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-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

3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879488
N-[3-(5-cyano-2-fluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830081
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
4-fluoro-3-[(2S)-3-methylpentan-2-yl]benzonitrile
CID 167167917
2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile
CID 170820289
4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile
CID 171874110
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
CID 55295827
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile?
The IUPAC name of 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile (CID 170819899) is 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile is N#Cc1ccc(F)c(C(O)C(O)CS)c1.
What is the InChIKey of 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile?
The InChIKey is QLUVPIUPGTWJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2S/c11-8-2-1-6(4-12)3-7(8)10(14)9(13)5-15/h1-3,9-10,13-15H,5H2.
What are the key properties of 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile?
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile has a molecular weight of 227.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile is sourced from PubChem (CID 170819899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).