2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile

C13H8ClNOS — CID 104590955

IUPAC2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cccc(O)c2)cc1Cl
InChIInChI=1S/C13H8ClNOS/c14-13-7-12(5-4-9(13)8-15)17-11-3-1-2-10(16)6-11/h1-7,16H
InChIKeyYNQJGEPXEMJRCL-UHFFFAOYSA-N
MW261.73 g/mol
LogP4.07
Rot. Bonds2

About 2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile

2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile (PubChem CID 104590955) has the molecular formula C13H8ClNOS and a molecular weight of 261.73 g/mol. Its IUPAC name is 2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
PubChem CID104590955
Molecular FormulaC13H8ClNOS
Molecular Weight261.73 g/mol
Exact Mass261.00
IUPAC Name2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cccc(O)c2)cc1Cl
InChIInChI=1S/C13H8ClNOS/c14-13-7-12(5-4-9(13)8-15)17-11-3-1-2-10(16)6-11/h1-7,16H
InChIKeyYNQJGEPXEMJRCL-UHFFFAOYSA-N
XLogP4.07
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-hydroxyphenyl)sulfanyl-2-methylbenzonitrile
CID 104590967
2-chloro-4-naphthalen-2-ylsulfanylbenzonitrile
CID 63538597
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
2-chloro-4-(2-fluorophenyl)sulfanylbenzonitrile
CID 62946841
2-(3-hydroxyphenyl)sulfanylquinoline-4-carbonitrile
CID 104590924
4-(3,4-dichlorophenyl)sulfanyl-2-methylbenzonitrile
CID 81282287
3-(4-methylphenyl)sulfanylphenol
CID 20780501
5-(4-chlorophenyl)sulfanyl-2-hydroxybenzonitrile
CID 91877020
3-fluoro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 104590977
2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 62947000
2-chloro-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
CID 62946839
3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 113430122

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile?
The IUPAC name of 2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile (CID 104590955) is 2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile?
The canonical SMILES for 2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2cccc(O)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile?
The InChIKey is YNQJGEPXEMJRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNOS/c14-13-7-12(5-4-9(13)8-15)17-11-3-1-2-10(16)6-11/h1-7,16H.
What are the key properties of 2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile?
2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile has a molecular weight of 261.73 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 104590955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).