5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one

C12H24O2S — CID 103035331

IUPAC5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one
SMILESCOC(C)(C)CCC(=O)CSCC(C)C
InChIInChI=1S/C12H24O2S/c1-10(2)8-15-9-11(13)6-7-12(3,4)14-5/h10H,6-9H2,1-5H3
InChIKeyUPAYVSJXKZDWTB-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.15
Rot. Bonds8

About 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one

5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one (PubChem CID 103035331) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one.

Molecular Properties

Compound Name5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one
PubChem CID103035331
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one
SMILESCOC(C)(C)CCC(=O)CSCC(C)C
InChIInChI=1S/C12H24O2S/c1-10(2)8-15-9-11(13)6-7-12(3,4)14-5/h10H,6-9H2,1-5H3
InChIKeyUPAYVSJXKZDWTB-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,7-dimethoxy-7-methyloctan-4-one
CID 103035419
1-(2-chlorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one
CID 103035352
3-hydroxy-7-methoxy-2,7-dimethyloctan-4-one
CID 103455135
1-(dimethylamino)-5-methoxy-5-methylhexan-2-one
CID 103035375
1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one
CID 103035349
1-(2-methylpropylsulfanyl)pent-4-yn-2-one
CID 65138186
1-ethoxy-6-methoxy-6-methylheptan-3-one
CID 103024480
4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one
CID 65135210
N-(3,3-dimethylbutyl)-2-(2-methylpropylsulfanyl)acetamide
CID 155110055
3-methoxy-3-methylbutan-1-ol;3-methylbutanamide
CID 170646143
methyl 4-(2-methylpropylsulfanyl)-3-oxo-2-propan-2-ylbutanoate
CID 65137180
8-methoxy-8-methylnonan-3-one
CID 103037503

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one?
The IUPAC name of 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one (CID 103035331) is 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one.
What is the SMILES notation for 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one?
The canonical SMILES for 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one is COC(C)(C)CCC(=O)CSCC(C)C.
What is the InChIKey of 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one?
The InChIKey is UPAYVSJXKZDWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-10(2)8-15-9-11(13)6-7-12(3,4)14-5/h10H,6-9H2,1-5H3.
What are the key properties of 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one?
5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one has a molecular weight of 232.39 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-one is sourced from PubChem (CID 103035331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).