2-(hydroxymethyl)-5-methylsulfanylbenzonitrile

C9H9NOS — CID 91881430

IUPAC2-(hydroxymethyl)-5-methylsulfanylbenzonitrile
SMILESCSc1ccc(CO)c(C#N)c1
InChIInChI=1S/C9H9NOS/c1-12-9-3-2-7(6-11)8(4-9)5-10/h2-4,11H,6H2,1H3
InChIKeyLGQWTGZHBRAYDF-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.77
Rot. Bonds2

About 2-(hydroxymethyl)-5-methylsulfanylbenzonitrile

2-(hydroxymethyl)-5-methylsulfanylbenzonitrile (PubChem CID 91881430) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methylsulfanylbenzonitrile
PubChem CID91881430
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name2-(hydroxymethyl)-5-methylsulfanylbenzonitrile
SMILESCSc1ccc(CO)c(C#N)c1
InChIInChI=1S/C9H9NOS/c1-12-9-3-2-7(6-11)8(4-9)5-10/h2-4,11H,6H2,1H3
InChIKeyLGQWTGZHBRAYDF-UHFFFAOYSA-N
XLogP1.77
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(chloromethyl)-5-methylsulfanylbenzonitrile
CID 91881586
5-methylsulfanyl-2-propylbenzonitrile
CID 91881460
[2,4-bis(methylsulfanyl)phenyl]methanol
CID 54501035
5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
5-amino-2-(hydroxymethyl)benzonitrile
CID 91883278
2-(hydroxymethyl)-4-methylsulfanylphenol
CID 11789642
2-methyl-4-methylsulfanylbenzonitrile
CID 59186105
5-hydrazinyl-2-(hydroxymethyl)benzonitrile
CID 118807677
2-(hydroxymethyl)-4,5-dimethylbenzonitrile
CID 131610761
2-methoxy-4-methylsulfanylbenzonitrile
CID 91881052
2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid
CID 91881726
2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile
CID 91881729

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-methylsulfanylbenzonitrile?
The IUPAC name of 2-(hydroxymethyl)-5-methylsulfanylbenzonitrile (CID 91881430) is 2-(hydroxymethyl)-5-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-5-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(hydroxymethyl)-5-methylsulfanylbenzonitrile is CSc1ccc(CO)c(C#N)c1.
What is the InChIKey of 2-(hydroxymethyl)-5-methylsulfanylbenzonitrile?
The InChIKey is LGQWTGZHBRAYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-12-9-3-2-7(6-11)8(4-9)5-10/h2-4,11H,6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-methylsulfanylbenzonitrile?
2-(hydroxymethyl)-5-methylsulfanylbenzonitrile has a molecular weight of 179.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methylsulfanylbenzonitrile is sourced from PubChem (CID 91881430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).