3-chloro-4-hydroxy-5-sulfanylbenzonitrile

C7H4ClNOS — CID 146619139

IUPAC3-chloro-4-hydroxy-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)c(O)c(Cl)c1
InChIInChI=1S/C7H4ClNOS/c8-5-1-4(3-9)2-6(11)7(5)10/h1-2,10-11H
InChIKeyGSQZDPDOJPJHCG-UHFFFAOYSA-N
MW185.63 g/mol
LogP2.21
Rot. Bonds

About 3-chloro-4-hydroxy-5-sulfanylbenzonitrile

3-chloro-4-hydroxy-5-sulfanylbenzonitrile (PubChem CID 146619139) has the molecular formula C7H4ClNOS and a molecular weight of 185.63 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-5-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-hydroxy-5-sulfanylbenzonitrile
PubChem CID146619139
Molecular FormulaC7H4ClNOS
Molecular Weight185.63 g/mol
Exact Mass184.97
IUPAC Name3-chloro-4-hydroxy-5-sulfanylbenzonitrile
SMILESN#Cc1cc(S)c(O)c(Cl)c1
InChIInChI=1S/C7H4ClNOS/c8-5-1-4(3-9)2-6(11)7(5)10/h1-2,10-11H
InChIKeyGSQZDPDOJPJHCG-UHFFFAOYSA-N
XLogP2.21
TPSA44.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.63
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-5-sulfanylbenzonitrile?
The IUPAC name of 3-chloro-4-hydroxy-5-sulfanylbenzonitrile (CID 146619139) is 3-chloro-4-hydroxy-5-sulfanylbenzonitrile.
What is the SMILES notation for 3-chloro-4-hydroxy-5-sulfanylbenzonitrile?
The canonical SMILES for 3-chloro-4-hydroxy-5-sulfanylbenzonitrile is N#Cc1cc(S)c(O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-hydroxy-5-sulfanylbenzonitrile?
The InChIKey is GSQZDPDOJPJHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNOS/c8-5-1-4(3-9)2-6(11)7(5)10/h1-2,10-11H.
What are the key properties of 3-chloro-4-hydroxy-5-sulfanylbenzonitrile?
3-chloro-4-hydroxy-5-sulfanylbenzonitrile has a molecular weight of 185.63 g/mol, XLogP of 2.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-5-sulfanylbenzonitrile is sourced from PubChem (CID 146619139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).