1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone

C15H22OS — CID 116830113

IUPAC1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C15H22OS/c1-10-7-12(15(3,4)5)8-11(2)14(10)13(16)9-17-6/h7-8H,9H2,1-6H3
InChIKeyOEZTZWSLBKSUNS-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.15
Rot. Bonds3

About 1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone

1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone (PubChem CID 116830113) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone
PubChem CID116830113
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C15H22OS/c1-10-7-12(15(3,4)5)8-11(2)14(10)13(16)9-17-6/h7-8H,9H2,1-6H3
InChIKeyOEZTZWSLBKSUNS-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
CID 10082173
1-(2-methoxy-4,6-dimethylphenyl)-2-methylsulfanylethanone
CID 106679943
tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate
CID 116687390
1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone
CID 141086013
4-tert-butyl-2,6-dimethylbenzoyl cyanide
CID 116918980
2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 86045322
4-tert-butyl-N-(cyanomethyl)-2,6-dimethylbenzamide
CID 82478635
4-tert-butyl-N-(3-hydroxypropyl)-2,6-dimethylbenzamide
CID 96666562
2-(2,4-dimethylphenyl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 43413772
1-(4-tert-butyl-2,6-dimethylphenyl)-3-methyl-2-phosphanylbutan-1-one
CID 174463873
(4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone
CID 116826456
2-[[5-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 2469060

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone?
The IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone (CID 116830113) is 1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone is CSCC(=O)c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone?
The InChIKey is OEZTZWSLBKSUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-10-7-12(15(3,4)5)8-11(2)14(10)13(16)9-17-6/h7-8H,9H2,1-6H3.
What are the key properties of 1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone?
1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone has a molecular weight of 250.41 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2,6-dimethylphenyl)-2-methylsulfanylethanone is sourced from PubChem (CID 116830113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).