6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one

C16H24OS — CID 114209828

IUPAC6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one
SMILESCc1ccccc1SCC(=O)CCCC(C)(C)C
InChIInChI=1S/C16H24OS/c1-13-8-5-6-10-15(13)18-12-14(17)9-7-11-16(2,3)4/h5-6,8,10H,7,9,11-12H2,1-4H3
InChIKeyLZAZHVBXGMBEMO-UHFFFAOYSA-N
MW264.43 g/mol
LogP4.87
Rot. Bonds6

About 6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one

6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one (PubChem CID 114209828) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is 6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one.

Molecular Properties

Compound Name6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one
PubChem CID114209828
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Name6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one
SMILESCc1ccccc1SCC(=O)CCCC(C)(C)C
InChIInChI=1S/C16H24OS/c1-13-8-5-6-10-15(13)18-12-14(17)9-7-11-16(2,3)4/h5-6,8,10H,7,9,11-12H2,1-4H3
InChIKeyLZAZHVBXGMBEMO-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylphenyl)sulfanyldecan-2-one
CID 66095469
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one
CID 66140142
1-cyclopropyl-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66095262
1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66096093
1-cyclopentyl-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66095879
1-(2-fluorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 60892959
2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
CID 134021519
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66093825
1-(4-fluoro-2-methylphenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 114347272
3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one
CID 39282675
1-(2-chlorophenyl)sulfanylheptan-2-one
CID 66139360

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one?
The IUPAC name of 6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one (CID 114209828) is 6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one.
What is the SMILES notation for 6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one?
The canonical SMILES for 6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one is Cc1ccccc1SCC(=O)CCCC(C)(C)C.
What is the InChIKey of 6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one?
The InChIKey is LZAZHVBXGMBEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c1-13-8-5-6-10-15(13)18-12-14(17)9-7-11-16(2,3)4/h5-6,8,10H,7,9,11-12H2,1-4H3.
What are the key properties of 6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one?
6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one has a molecular weight of 264.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one is sourced from PubChem (CID 114209828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).