4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile

C12H9NOS — CID 56600431

IUPAC4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2sccc2CO)cc1
InChIInChI=1S/C12H9NOS/c13-7-9-1-3-10(4-2-9)12-11(8-14)5-6-15-12/h1-6,14H,8H2
InChIKeyFBEAPGAFKWSERM-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.78
Rot. Bonds2

About 4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile

4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile (PubChem CID 56600431) has the molecular formula C12H9NOS and a molecular weight of 215.28 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile
PubChem CID56600431
Molecular FormulaC12H9NOS
Molecular Weight215.28 g/mol
Exact Mass215.04
IUPAC Name4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2sccc2CO)cc1
InChIInChI=1S/C12H9NOS/c13-7-9-1-3-10(4-2-9)12-11(8-14)5-6-15-12/h1-6,14H,8H2
InChIKeyFBEAPGAFKWSERM-UHFFFAOYSA-N
XLogP2.78
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile?
The IUPAC name of 4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile (CID 56600431) is 4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile is N#Cc1ccc(-c2sccc2CO)cc1.
What is the InChIKey of 4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile?
The InChIKey is FBEAPGAFKWSERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NOS/c13-7-9-1-3-10(4-2-9)12-11(8-14)5-6-15-12/h1-6,14H,8H2.
What are the key properties of 4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile?
4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile has a molecular weight of 215.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)thiophen-2-yl]benzonitrile is sourced from PubChem (CID 56600431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).