2-hydroxy-2-phenyl-2-sulfanylacetonitrile

C8H7NOS — CID 54416139

IUPAC2-hydroxy-2-phenyl-2-sulfanylacetonitrile
SMILESN#CC(O)(S)c1ccccc1
InChIInChI=1S/C8H7NOS/c9-6-8(10,11)7-4-2-1-3-5-7/h1-5,10-11H
InChIKeyVXNWUUYREFRPFJ-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.29
Rot. Bonds1

About 2-hydroxy-2-phenyl-2-sulfanylacetonitrile

2-hydroxy-2-phenyl-2-sulfanylacetonitrile (PubChem CID 54416139) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 2-hydroxy-2-phenyl-2-sulfanylacetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-phenyl-2-sulfanylacetonitrile
PubChem CID54416139
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name2-hydroxy-2-phenyl-2-sulfanylacetonitrile
SMILESN#CC(O)(S)c1ccccc1
InChIInChI=1S/C8H7NOS/c9-6-8(10,11)7-4-2-1-3-5-7/h1-5,10-11H
InChIKeyVXNWUUYREFRPFJ-UHFFFAOYSA-N
XLogP1.29
TPSA44.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-phenyl-2-sulfanylacetonitrile?
The IUPAC name of 2-hydroxy-2-phenyl-2-sulfanylacetonitrile (CID 54416139) is 2-hydroxy-2-phenyl-2-sulfanylacetonitrile.
What is the SMILES notation for 2-hydroxy-2-phenyl-2-sulfanylacetonitrile?
The canonical SMILES for 2-hydroxy-2-phenyl-2-sulfanylacetonitrile is N#CC(O)(S)c1ccccc1.
What is the InChIKey of 2-hydroxy-2-phenyl-2-sulfanylacetonitrile?
The InChIKey is VXNWUUYREFRPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c9-6-8(10,11)7-4-2-1-3-5-7/h1-5,10-11H.
What are the key properties of 2-hydroxy-2-phenyl-2-sulfanylacetonitrile?
2-hydroxy-2-phenyl-2-sulfanylacetonitrile has a molecular weight of 165.22 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-phenyl-2-sulfanylacetonitrile is sourced from PubChem (CID 54416139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).