1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone

C13H18OS — CID 65134221

IUPAC1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone
SMILESCc1cc(C)cc(C(=O)CSC(C)C)c1
InChIInChI=1S/C13H18OS/c1-9(2)15-8-13(14)12-6-10(3)5-11(4)7-12/h5-7,9H,8H2,1-4H3
InChIKeyKSHBPCLCVUKQOC-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.63
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone

1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone (PubChem CID 65134221) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone
PubChem CID65134221
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone
SMILESCc1cc(C)cc(C(=O)CSC(C)C)c1
InChIInChI=1S/C13H18OS/c1-9(2)15-8-13(14)12-6-10(3)5-11(4)7-12/h5-7,9H,8H2,1-4H3
InChIKeyKSHBPCLCVUKQOC-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 60885588
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
1-(3,5-dimethylphenyl)-2-propan-2-yloxyethanone
CID 115785051
1-(3,5-dimethylphenyl)-2-phenylsulfanylethanone
CID 65142436
CID 162413876
CID 162413876
2-cyclopentylsulfanyl-1-(3,5-dimethylphenyl)ethanone
CID 65138695
5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 2758615
1-(3,5-dimethylphenyl)-3-methylhexan-1-one
CID 114968692
1-(4-fluoro-2-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 65134273
1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone
CID 82052022
1,3-bis(3,5-dimethylphenyl)propan-1-one
CID 24726508
bis(3,5-dimethylphenyl)methanone
CID 15640171

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone (CID 65134221) is 1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone is Cc1cc(C)cc(C(=O)CSC(C)C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone?
The InChIKey is KSHBPCLCVUKQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-9(2)15-8-13(14)12-6-10(3)5-11(4)7-12/h5-7,9H,8H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone?
1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone has a molecular weight of 222.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 65134221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).