1-(benzenesulfinyl)propan-2-one

C9H10O2S — CID 5314265

IUPAC1-(benzenesulfinyl)propan-2-one
SMILESCC(=O)CS(=O)c1ccccc1
InChIInChI=1S/C9H10O2S/c1-8(10)7-12(11)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyDRYSJMCMJMVGAY-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.38
Rot. Bonds3

About 1-(benzenesulfinyl)propan-2-one

1-(benzenesulfinyl)propan-2-one (PubChem CID 5314265) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 1-(benzenesulfinyl)propan-2-one.

Molecular Properties

Compound Name1-(benzenesulfinyl)propan-2-one
PubChem CID5314265
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name1-(benzenesulfinyl)propan-2-one
SMILESCC(=O)CS(=O)c1ccccc1
InChIInChI=1S/C9H10O2S/c1-8(10)7-12(11)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyDRYSJMCMJMVGAY-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfinyl)propan-2-one?
The IUPAC name of 1-(benzenesulfinyl)propan-2-one (CID 5314265) is 1-(benzenesulfinyl)propan-2-one.
What is the SMILES notation for 1-(benzenesulfinyl)propan-2-one?
The canonical SMILES for 1-(benzenesulfinyl)propan-2-one is CC(=O)CS(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfinyl)propan-2-one?
The InChIKey is DRYSJMCMJMVGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-8(10)7-12(11)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 1-(benzenesulfinyl)propan-2-one?
1-(benzenesulfinyl)propan-2-one has a molecular weight of 182.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfinyl)propan-2-one is sourced from PubChem (CID 5314265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).