4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile

C14H11NOS — CID 68537823

IUPAC4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccccc2CO)cc1
InChIInChI=1S/C14H11NOS/c15-9-11-5-7-13(8-6-11)17-14-4-2-1-3-12(14)10-16/h1-8,16H,10H2
InChIKeyUZCZCYNEVPNKKJ-UHFFFAOYSA-N
MW241.31 g/mol
LogP3.20
Rot. Bonds3

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

4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile (PubChem CID 68537823) has the molecular formula C14H11NOS and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile
PubChem CID68537823
Molecular FormulaC14H11NOS
Molecular Weight241.31 g/mol
Exact Mass241.06
IUPAC Name4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccccc2CO)cc1
InChIInChI=1S/C14H11NOS/c15-9-11-5-7-13(8-6-11)17-14-4-2-1-3-12(14)10-16/h1-8,16H,10H2
InChIKeyUZCZCYNEVPNKKJ-UHFFFAOYSA-N
XLogP3.20
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile?
The IUPAC name of 4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile (CID 68537823) is 4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile?
The canonical SMILES for 4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile is N#Cc1ccc(Sc2ccccc2CO)cc1.
What is the InChIKey of 4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile?
The InChIKey is UZCZCYNEVPNKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c15-9-11-5-7-13(8-6-11)17-14-4-2-1-3-12(14)10-16/h1-8,16H,10H2.
What are the key properties of 4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile?
4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile has a molecular weight of 241.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 68537823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).