5-(hydroxymethyl)-2-methylsulfinylbenzonitrile

C9H9NO2S — CID 143917309

IUPAC5-(hydroxymethyl)-2-methylsulfinylbenzonitrile
SMILESCS(=O)c1ccc(CO)cc1C#N
InChIInChI=1S/C9H9NO2S/c1-13(12)9-3-2-7(6-11)4-8(9)5-10/h2-4,11H,6H2,1H3
InChIKeyGXJNBARUENLSPA-UHFFFAOYSA-N
MW195.24 g/mol
LogP0.79
Rot. Bonds2

About 5-(hydroxymethyl)-2-methylsulfinylbenzonitrile

5-(hydroxymethyl)-2-methylsulfinylbenzonitrile (PubChem CID 143917309) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methylsulfinylbenzonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methylsulfinylbenzonitrile
PubChem CID143917309
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name5-(hydroxymethyl)-2-methylsulfinylbenzonitrile
SMILESCS(=O)c1ccc(CO)cc1C#N
InChIInChI=1S/C9H9NO2S/c1-13(12)9-3-2-7(6-11)4-8(9)5-10/h2-4,11H,6H2,1H3
InChIKeyGXJNBARUENLSPA-UHFFFAOYSA-N
XLogP0.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methylsulfinylbenzonitrile?
The IUPAC name of 5-(hydroxymethyl)-2-methylsulfinylbenzonitrile (CID 143917309) is 5-(hydroxymethyl)-2-methylsulfinylbenzonitrile.
What is the SMILES notation for 5-(hydroxymethyl)-2-methylsulfinylbenzonitrile?
The canonical SMILES for 5-(hydroxymethyl)-2-methylsulfinylbenzonitrile is CS(=O)c1ccc(CO)cc1C#N.
What is the InChIKey of 5-(hydroxymethyl)-2-methylsulfinylbenzonitrile?
The InChIKey is GXJNBARUENLSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-13(12)9-3-2-7(6-11)4-8(9)5-10/h2-4,11H,6H2,1H3.
What are the key properties of 5-(hydroxymethyl)-2-methylsulfinylbenzonitrile?
5-(hydroxymethyl)-2-methylsulfinylbenzonitrile has a molecular weight of 195.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methylsulfinylbenzonitrile is sourced from PubChem (CID 143917309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).