2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile

C8H6ClNOS — CID 154115128

IUPAC2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile
SMILESN#CCc1ccc(O)c(S)c1Cl
InChIInChI=1S/C8H6ClNOS/c9-7-5(3-4-10)1-2-6(11)8(7)12/h1-2,11-12H,3H2
InChIKeyFDIBBOSNSPRJPX-UHFFFAOYSA-N
MW199.66 g/mol
LogP2.40
Rot. Bonds1

About 2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile

2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile (PubChem CID 154115128) has the molecular formula C8H6ClNOS and a molecular weight of 199.66 g/mol. Its IUPAC name is 2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile
PubChem CID154115128
Molecular FormulaC8H6ClNOS
Molecular Weight199.66 g/mol
Exact Mass198.99
IUPAC Name2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile
SMILESN#CCc1ccc(O)c(S)c1Cl
InChIInChI=1S/C8H6ClNOS/c9-7-5(3-4-10)1-2-6(11)8(7)12/h1-2,11-12H,3H2
InChIKeyFDIBBOSNSPRJPX-UHFFFAOYSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.66
LogP ≤ 52.40
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 2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile?
The IUPAC name of 2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile (CID 154115128) is 2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile?
The canonical SMILES for 2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile is N#CCc1ccc(O)c(S)c1Cl.
What is the InChIKey of 2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile?
The InChIKey is FDIBBOSNSPRJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNOS/c9-7-5(3-4-10)1-2-6(11)8(7)12/h1-2,11-12H,3H2.
What are the key properties of 2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile?
2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile has a molecular weight of 199.66 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-hydroxy-3-sulfanylphenyl)acetonitrile is sourced from PubChem (CID 154115128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).