(5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one

C12H24O2S — CID 10399064

IUPAC(5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one
SMILESCCS[C@H](C)[C@H](CC(=O)C(C)(C)C)OC
InChIInChI=1S/C12H24O2S/c1-7-15-9(2)10(14-6)8-11(13)12(3,4)5/h9-10H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyCJVJUEHRSWEMQX-ZJUUUORDSA-N
MW232.39 g/mol
LogP3.15
Rot. Bonds6

About (5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one

(5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one (PubChem CID 10399064) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is (5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name(5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one
PubChem CID10399064
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name(5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one
SMILESCCS[C@H](C)[C@H](CC(=O)C(C)(C)C)OC
InChIInChI=1S/C12H24O2S/c1-7-15-9(2)10(14-6)8-11(13)12(3,4)5/h9-10H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyCJVJUEHRSWEMQX-ZJUUUORDSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

Analyze (5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one with MolForge

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Related Compounds

(5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one
CID 10038260
(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one
CID 159081424
(7R)-7-amino-3-ethoxy-8-ethylsulfanyl-6-methoxy-3-methylnonanoic acid
CID 130424239
(E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one
CID 10465840
5-iodo-2,2-dimethylhexan-3-one
CID 22934221
methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate
CID 10489549
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
2,2,5-trimethylundecan-3-one
CID 177435027
3,6,6-trimethylheptane-2,5-dione
CID 58992313

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one?
The IUPAC name of (5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one (CID 10399064) is (5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one.
What is the SMILES notation for (5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one?
The canonical SMILES for (5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one is CCS[C@H](C)[C@H](CC(=O)C(C)(C)C)OC.
What is the InChIKey of (5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one?
The InChIKey is CJVJUEHRSWEMQX-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H24O2S/c1-7-15-9(2)10(14-6)8-11(13)12(3,4)5/h9-10H,7-8H2,1-6H3/t9-,10+/m1/s1.
What are the key properties of (5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one?
(5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one has a molecular weight of 232.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one is sourced from PubChem (CID 10399064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).