4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one

C12H24OS2 — CID 6421486

IUPAC4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one
SMILESCCC(=O)C(C)CC(SC)C(C)(C)SC
InChIInChI=1S/C12H24OS2/c1-7-10(13)9(2)8-11(14-5)12(3,4)15-6/h9,11H,7-8H2,1-6H3
InChIKeyBZWCVKVDSSVTKW-UHFFFAOYSA-N
MW248.46 g/mol
LogP3.86
Rot. Bonds7

About 4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one

4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one (PubChem CID 6421486) has the molecular formula C12H24OS2 and a molecular weight of 248.46 g/mol. Its IUPAC name is 4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one.

Molecular Properties

Compound Name4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one
PubChem CID6421486
Molecular FormulaC12H24OS2
Molecular Weight248.46 g/mol
Exact Mass248.13
IUPAC Name4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one
SMILESCCC(=O)C(C)CC(SC)C(C)(C)SC
InChIInChI=1S/C12H24OS2/c1-7-10(13)9(2)8-11(14-5)12(3,4)15-6/h9,11H,7-8H2,1-6H3
InChIKeyBZWCVKVDSSVTKW-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one?
The IUPAC name of 4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one (CID 6421486) is 4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one.
What is the SMILES notation for 4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one?
The canonical SMILES for 4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one is CCC(=O)C(C)CC(SC)C(C)(C)SC.
What is the InChIKey of 4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one?
The InChIKey is BZWCVKVDSSVTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS2/c1-7-10(13)9(2)8-11(14-5)12(3,4)15-6/h9,11H,7-8H2,1-6H3.
What are the key properties of 4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one?
4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one has a molecular weight of 248.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-6,7-bis(methylsulfanyl)octan-3-one is sourced from PubChem (CID 6421486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).