4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile

C11H12ClNO2S — CID 171874110

IUPAC4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile
SMILESN#Cc1ccc(Cl)c(C(O)C(O)CCS)c1
InChIInChI=1S/C11H12ClNO2S/c12-9-2-1-7(6-13)5-8(9)11(15)10(14)3-4-16/h1-2,5,10-11,14-16H,3-4H2
InChIKeyZCDZCFSARDCCRB-UHFFFAOYSA-N
MW257.74 g/mol
LogP1.93
Rot. Bonds4

About 4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile

4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile (PubChem CID 171874110) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile.

Molecular Properties

Compound Name4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile
PubChem CID171874110
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile
SMILESN#Cc1ccc(Cl)c(C(O)C(O)CCS)c1
InChIInChI=1S/C11H12ClNO2S/c12-9-2-1-7(6-13)5-8(9)11(15)10(14)3-4-16/h1-2,5,10-11,14-16H,3-4H2
InChIKeyZCDZCFSARDCCRB-UHFFFAOYSA-N
XLogP1.93
TPSA64.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)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

6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile
CID 171874060
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171893855
3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890237
1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874050
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
CID 170819899
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877695
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
CID 171872790
4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile
CID 130665410
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875179

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile?
The IUPAC name of 4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile (CID 171874110) is 4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile.
What is the SMILES notation for 4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile?
The canonical SMILES for 4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile is N#Cc1ccc(Cl)c(C(O)C(O)CCS)c1.
What is the InChIKey of 4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile?
The InChIKey is ZCDZCFSARDCCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c12-9-2-1-7(6-13)5-8(9)11(15)10(14)3-4-16/h1-2,5,10-11,14-16H,3-4H2.
What are the key properties of 4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile?
4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile has a molecular weight of 257.74 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile is sourced from PubChem (CID 171874110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).