(E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile

C16H14NOPS — CID 6379081

IUPAC(E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile
SMILESC/C(O)=C(/C#N)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14NOPS/c1-13(18)16(12-17)19(20,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,18H,1H3/b16-13+
InChIKeyPOGILMPCFXWPOO-DTQAZKPQSA-N
MW299.34 g/mol
LogP3.43
Rot. Bonds3

About (E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile

(E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile (PubChem CID 6379081) has the molecular formula C16H14NOPS and a molecular weight of 299.34 g/mol. Its IUPAC name is (E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile
PubChem CID6379081
Molecular FormulaC16H14NOPS
Molecular Weight299.34 g/mol
Exact Mass299.05
IUPAC Name(E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile
SMILESC/C(O)=C(/C#N)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14NOPS/c1-13(18)16(12-17)19(20,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,18H,1H3/b16-13+
InChIKeyPOGILMPCFXWPOO-DTQAZKPQSA-N
XLogP3.43
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile?
The IUPAC name of (E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile (CID 6379081) is (E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile?
The canonical SMILES for (E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile is C/C(O)=C(/C#N)P(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile?
The InChIKey is POGILMPCFXWPOO-DTQAZKPQSA-N. The full InChI is InChI=1S/C16H14NOPS/c1-13(18)16(12-17)19(20,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,18H,1H3/b16-13+.
What are the key properties of (E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile?
(E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile has a molecular weight of 299.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diphenylphosphinothioyl-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 6379081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).