1-(3,4-dimethylphenyl)sulfinylpropan-2-one

C11H14O2S — CID 64636691

IUPAC1-(3,4-dimethylphenyl)sulfinylpropan-2-one
SMILESCC(=O)CS(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C11H14O2S/c1-8-4-5-11(6-9(8)2)14(13)7-10(3)12/h4-6H,7H2,1-3H3
InChIKeyITQJFPHKFOLADY-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.00
Rot. Bonds3

About 1-(3,4-dimethylphenyl)sulfinylpropan-2-one

1-(3,4-dimethylphenyl)sulfinylpropan-2-one (PubChem CID 64636691) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfinylpropan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfinylpropan-2-one
PubChem CID64636691
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name1-(3,4-dimethylphenyl)sulfinylpropan-2-one
SMILESCC(=O)CS(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C11H14O2S/c1-8-4-5-11(6-9(8)2)14(13)7-10(3)12/h4-6H,7H2,1-3H3
InChIKeyITQJFPHKFOLADY-UHFFFAOYSA-N
XLogP2.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfinylpropan-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfinylpropan-2-one (CID 64636691) is 1-(3,4-dimethylphenyl)sulfinylpropan-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfinylpropan-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfinylpropan-2-one is CC(=O)CS(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfinylpropan-2-one?
The InChIKey is ITQJFPHKFOLADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8-4-5-11(6-9(8)2)14(13)7-10(3)12/h4-6H,7H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfinylpropan-2-one?
1-(3,4-dimethylphenyl)sulfinylpropan-2-one has a molecular weight of 210.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfinylpropan-2-one is sourced from PubChem (CID 64636691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).