4-[[(S)-methylsulfinyl]methyl]benzonitrile

C9H9NOS — CID 131849327

IUPAC4-[[(S)-methylsulfinyl]methyl]benzonitrile
SMILESC[S@](=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C9H9NOS/c1-12(11)7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3/t12-/m0/s1
InChIKeyUEGGGMSZDXLERB-LBPRGKRZSA-N
MW179.24 g/mol
LogP1.44
Rot. Bonds2

About 4-[[(S)-methylsulfinyl]methyl]benzonitrile

4-[[(S)-methylsulfinyl]methyl]benzonitrile (PubChem CID 131849327) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 4-[[(S)-methylsulfinyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(S)-methylsulfinyl]methyl]benzonitrile
PubChem CID131849327
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name4-[[(S)-methylsulfinyl]methyl]benzonitrile
SMILESC[S@](=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C9H9NOS/c1-12(11)7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3/t12-/m0/s1
InChIKeyUEGGGMSZDXLERB-LBPRGKRZSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(S)-methylsulfinyl]methyl]benzonitrile?
The IUPAC name of 4-[[(S)-methylsulfinyl]methyl]benzonitrile (CID 131849327) is 4-[[(S)-methylsulfinyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(S)-methylsulfinyl]methyl]benzonitrile?
The canonical SMILES for 4-[[(S)-methylsulfinyl]methyl]benzonitrile is C[S@](=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(S)-methylsulfinyl]methyl]benzonitrile?
The InChIKey is UEGGGMSZDXLERB-LBPRGKRZSA-N. The full InChI is InChI=1S/C9H9NOS/c1-12(11)7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3/t12-/m0/s1.
What are the key properties of 4-[[(S)-methylsulfinyl]methyl]benzonitrile?
4-[[(S)-methylsulfinyl]methyl]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 4-[[(S)-methylsulfinyl]methyl]benzonitrile is sourced from PubChem (CID 131849327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).