4-(4-hydroxyphenyl)sulfanylbenzonitrile

C13H9NOS — CID 21200807

IUPAC4-(4-hydroxyphenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(O)cc2)cc1
InChIInChI=1S/C13H9NOS/c14-9-10-1-5-12(6-2-10)16-13-7-3-11(15)4-8-13/h1-8,15H
InChIKeyIZJQOVCRCGDYIP-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.42
Rot. Bonds2

About 4-(4-hydroxyphenyl)sulfanylbenzonitrile

4-(4-hydroxyphenyl)sulfanylbenzonitrile (PubChem CID 21200807) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfanylbenzonitrile
PubChem CID21200807
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name4-(4-hydroxyphenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(O)cc2)cc1
InChIInChI=1S/C13H9NOS/c14-9-10-1-5-12(6-2-10)16-13-7-3-11(15)4-8-13/h1-8,15H
InChIKeyIZJQOVCRCGDYIP-UHFFFAOYSA-N
XLogP3.42
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)sulfanylbenzonitrile?
The IUPAC name of 4-(4-hydroxyphenyl)sulfanylbenzonitrile (CID 21200807) is 4-(4-hydroxyphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc(O)cc2)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfanylbenzonitrile?
The InChIKey is IZJQOVCRCGDYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c14-9-10-1-5-12(6-2-10)16-13-7-3-11(15)4-8-13/h1-8,15H.
What are the key properties of 4-(4-hydroxyphenyl)sulfanylbenzonitrile?
4-(4-hydroxyphenyl)sulfanylbenzonitrile has a molecular weight of 227.29 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 21200807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).