3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile

C14H11NO2S — CID 86246174

IUPAC3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile
SMILESN#Cc1cccc(S(=O)c2ccc(CO)cc2)c1
InChIInChI=1S/C14H11NO2S/c15-9-12-2-1-3-14(8-12)18(17)13-6-4-11(10-16)5-7-13/h1-8,16H,10H2
InChIKeyAUDUSXDLTIUTAT-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.22
Rot. Bonds3

About 3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile

3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile (PubChem CID 86246174) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile
PubChem CID86246174
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile
SMILESN#Cc1cccc(S(=O)c2ccc(CO)cc2)c1
InChIInChI=1S/C14H11NO2S/c15-9-12-2-1-3-14(8-12)18(17)13-6-4-11(10-16)5-7-13/h1-8,16H,10H2
InChIKeyAUDUSXDLTIUTAT-UHFFFAOYSA-N
XLogP2.22
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile?
The IUPAC name of 3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile (CID 86246174) is 3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile is N#Cc1cccc(S(=O)c2ccc(CO)cc2)c1.
What is the InChIKey of 3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile?
The InChIKey is AUDUSXDLTIUTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c15-9-12-2-1-3-14(8-12)18(17)13-6-4-11(10-16)5-7-13/h1-8,16H,10H2.
What are the key properties of 3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile?
3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile has a molecular weight of 257.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)phenyl]sulfinylbenzonitrile is sourced from PubChem (CID 86246174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).