4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile

C14H11NO2S — CID 70411126

IUPAC4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(O)cc1Sc1ccccc1CO
InChIInChI=1S/C14H11NO2S/c15-8-10-5-6-12(17)7-14(10)18-13-4-2-1-3-11(13)9-16/h1-7,16-17H,9H2
InChIKeyXUAKIFUYRUYZMR-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.91
Rot. Bonds3

About 4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile

4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile (PubChem CID 70411126) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile
PubChem CID70411126
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(O)cc1Sc1ccccc1CO
InChIInChI=1S/C14H11NO2S/c15-8-10-5-6-12(17)7-14(10)18-13-4-2-1-3-11(13)9-16/h1-7,16-17H,9H2
InChIKeyXUAKIFUYRUYZMR-UHFFFAOYSA-N
XLogP2.91
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile?
The IUPAC name of 4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile (CID 70411126) is 4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile?
The canonical SMILES for 4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile is N#Cc1ccc(O)cc1Sc1ccccc1CO.
What is the InChIKey of 4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile?
The InChIKey is XUAKIFUYRUYZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c15-8-10-5-6-12(17)7-14(10)18-13-4-2-1-3-11(13)9-16/h1-7,16-17H,9H2.
What are the key properties of 4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile?
4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile has a molecular weight of 257.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 70411126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).