2-methylsulfinyl-1-phenylethanone

C9H10O2S — CID 3014130

IUPAC2-methylsulfinyl-1-phenylethanone
SMILESCS(=O)CC(=O)c1ccccc1
InChIInChI=1S/C9H10O2S/c1-12(11)7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyMJYVAVACHZIDHQ-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.25
Rot. Bonds3

About 2-methylsulfinyl-1-phenylethanone

2-methylsulfinyl-1-phenylethanone (PubChem CID 3014130) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-methylsulfinyl-1-phenylethanone.

Molecular Properties

Compound Name2-methylsulfinyl-1-phenylethanone
PubChem CID3014130
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2-methylsulfinyl-1-phenylethanone
SMILESCS(=O)CC(=O)c1ccccc1
InChIInChI=1S/C9H10O2S/c1-12(11)7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyMJYVAVACHZIDHQ-UHFFFAOYSA-N
XLogP1.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-1-phenylethanone?
The IUPAC name of 2-methylsulfinyl-1-phenylethanone (CID 3014130) is 2-methylsulfinyl-1-phenylethanone.
What is the SMILES notation for 2-methylsulfinyl-1-phenylethanone?
The canonical SMILES for 2-methylsulfinyl-1-phenylethanone is CS(=O)CC(=O)c1ccccc1.
What is the InChIKey of 2-methylsulfinyl-1-phenylethanone?
The InChIKey is MJYVAVACHZIDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-12(11)7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of 2-methylsulfinyl-1-phenylethanone?
2-methylsulfinyl-1-phenylethanone has a molecular weight of 182.24 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-1-phenylethanone is sourced from PubChem (CID 3014130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).