4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile

C19H14N2OS — CID 71142076

IUPAC4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1
InChIInChI=1S/C19H14N2OS/c20-12-14-3-7-16(8-4-14)17-9-5-15(6-10-17)13-21-11-1-2-18(22)19(21)23/h1-11,22H,13H2
InChIKeyWCWZVEVUQRILIT-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.51
Rot. Bonds3

About 4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile

4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile (PubChem CID 71142076) has the molecular formula C19H14N2OS and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile
PubChem CID71142076
Molecular FormulaC19H14N2OS
Molecular Weight318.40 g/mol
Exact Mass318.08
IUPAC Name4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1
InChIInChI=1S/C19H14N2OS/c20-12-14-3-7-16(8-4-14)17-9-5-15(6-10-17)13-21-11-1-2-18(22)19(21)23/h1-11,22H,13H2
InChIKeyWCWZVEVUQRILIT-UHFFFAOYSA-N
XLogP4.51
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile (CID 71142076) is 4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1.
What is the InChIKey of 4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile?
The InChIKey is WCWZVEVUQRILIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2OS/c20-12-14-3-7-16(8-4-14)17-9-5-15(6-10-17)13-21-11-1-2-18(22)19(21)23/h1-11,22H,13H2.
What are the key properties of 4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile?
4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile has a molecular weight of 318.40 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 71142076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).