1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone

C18H20O2S — CID 64637394

IUPAC1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone
SMILESCc1cccc(CS(=O)CC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H20O2S/c1-13-5-4-6-16(9-13)11-21(20)12-18(19)17-8-7-14(2)15(3)10-17/h4-10H,11-12H2,1-3H3
InChIKeyCCRSCCXNGSPEQL-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.74
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone

1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone (PubChem CID 64637394) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone
PubChem CID64637394
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone
SMILESCc1cccc(CS(=O)CC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H20O2S/c1-13-5-4-6-16(9-13)11-21(20)12-18(19)17-8-7-14(2)15(3)10-17/h4-10H,11-12H2,1-3H3
InChIKeyCCRSCCXNGSPEQL-UHFFFAOYSA-N
XLogP3.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637584
N-(5-methyl-1,2-oxazol-3-yl)-2-[(3-methylphenyl)methylsulfinyl]acetamide
CID 154772767
2-(2,5-dimethylphenyl)sulfinyl-1-(3-methylphenyl)ethanone
CID 64637434
1-(3,4-dimethylphenyl)-2-pyridin-3-ylethanone
CID 62548685
1-(3-methyl-4-nitrophenyl)-2-(3-methylphenyl)ethanone
CID 62389970
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylphenyl)methylsulfinyl]ethanone
CID 56827538
2-[(3,4-dimethylphenyl)methylsulfinyl]-N,N-dimethylacetamide
CID 75379567
3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109841
1-(3,4-dimethylphenyl)-2-(2-fluorophenyl)sulfinylethanone
CID 64637654
3-(3-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 24725664
2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
CID 104756207

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone (CID 64637394) is 1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone is Cc1cccc(CS(=O)CC(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone?
The InChIKey is CCRSCCXNGSPEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-13-5-4-6-16(9-13)11-21(20)12-18(19)17-8-7-14(2)15(3)10-17/h4-10H,11-12H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone?
1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone has a molecular weight of 300.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone is sourced from PubChem (CID 64637394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).