3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile

C10H10ClNOS — CID 14064819

IUPAC3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile
SMILESCC(O)(C#N)CSc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNOS/c1-10(13,6-12)7-14-9-4-2-8(11)3-5-9/h2-5,13H,7H2,1H3
InChIKeyAHWWGELZHIZTNW-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.71
Rot. Bonds3

About 3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile

3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile (PubChem CID 14064819) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile
PubChem CID14064819
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile
SMILESCC(O)(C#N)CSc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNOS/c1-10(13,6-12)7-14-9-4-2-8(11)3-5-9/h2-5,13H,7H2,1H3
InChIKeyAHWWGELZHIZTNW-UHFFFAOYSA-N
XLogP2.71
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile (CID 14064819) is 3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile is CC(O)(C#N)CSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile?
The InChIKey is AHWWGELZHIZTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c1-10(13,6-12)7-14-9-4-2-8(11)3-5-9/h2-5,13H,7H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile?
3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile has a molecular weight of 227.72 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 14064819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).