3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one

C17H18O2S — CID 116694903

IUPAC3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one
SMILESCc1ccc(S(=O)CCC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H18O2S/c1-13-8-9-17(14(2)12-13)20(19)11-10-16(18)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3
InChIKeyUTLNXGXZQASRJH-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.68
Rot. Bonds5

About 3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one

3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one (PubChem CID 116694903) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one
PubChem CID116694903
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one
SMILESCc1ccc(S(=O)CCC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H18O2S/c1-13-8-9-17(14(2)12-13)20(19)11-10-16(18)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3
InChIKeyUTLNXGXZQASRJH-UHFFFAOYSA-N
XLogP3.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one?
The IUPAC name of 3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one (CID 116694903) is 3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one is Cc1ccc(S(=O)CCC(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one?
The InChIKey is UTLNXGXZQASRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-13-8-9-17(14(2)12-13)20(19)11-10-16(18)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one?
3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one has a molecular weight of 286.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one is sourced from PubChem (CID 116694903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).