2-(methylsulfinylmethyl)benzonitrile

C9H9NOS — CID 64692362

IUPAC2-(methylsulfinylmethyl)benzonitrile
SMILESCS(=O)Cc1ccccc1C#N
InChIInChI=1S/C9H9NOS/c1-12(11)7-9-5-3-2-4-8(9)6-10/h2-5H,7H2,1H3
InChIKeyFWKKODDQYZQFHL-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.44
Rot. Bonds2

About 2-(methylsulfinylmethyl)benzonitrile

2-(methylsulfinylmethyl)benzonitrile (PubChem CID 64692362) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-(methylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(methylsulfinylmethyl)benzonitrile
PubChem CID64692362
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name2-(methylsulfinylmethyl)benzonitrile
SMILESCS(=O)Cc1ccccc1C#N
InChIInChI=1S/C9H9NOS/c1-12(11)7-9-5-3-2-4-8(9)6-10/h2-5H,7H2,1H3
InChIKeyFWKKODDQYZQFHL-UHFFFAOYSA-N
XLogP1.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylpropylsulfinylmethyl)benzonitrile
CID 64689695
2-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81189156
2-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 64691269
2-[(3-amino-2-methylpropyl)sulfinylmethyl]benzonitrile
CID 81202370
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile
CID 64697357
2-(pyridin-2-ylsulfinylmethyl)benzonitrile
CID 22764706
2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
CID 81180697
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
2-[(2,4-difluorophenyl)sulfinylmethyl]benzonitrile
CID 64689687
2-(iodomethyl)benzonitrile
CID 64788563
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfinylmethyl)benzonitrile?
The IUPAC name of 2-(methylsulfinylmethyl)benzonitrile (CID 64692362) is 2-(methylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 2-(methylsulfinylmethyl)benzonitrile?
The canonical SMILES for 2-(methylsulfinylmethyl)benzonitrile is CS(=O)Cc1ccccc1C#N.
What is the InChIKey of 2-(methylsulfinylmethyl)benzonitrile?
The InChIKey is FWKKODDQYZQFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-12(11)7-9-5-3-2-4-8(9)6-10/h2-5H,7H2,1H3.
What are the key properties of 2-(methylsulfinylmethyl)benzonitrile?
2-(methylsulfinylmethyl)benzonitrile has a molecular weight of 179.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 64692362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).