7-methyl-1-(propan-2-yldisulfanyl)octan-4-one

C12H24OS2 — CID 157489450

IUPAC7-methyl-1-(propan-2-yldisulfanyl)octan-4-one
SMILESCC(C)CCC(=O)CCCSSC(C)C
InChIInChI=1S/C12H24OS2/c1-10(2)7-8-12(13)6-5-9-14-15-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyBXCGALMPLNDJAY-UHFFFAOYSA-N
MW248.46 g/mol
LogP4.56
Rot. Bonds9

About 7-methyl-1-(propan-2-yldisulfanyl)octan-4-one

7-methyl-1-(propan-2-yldisulfanyl)octan-4-one (PubChem CID 157489450) has the molecular formula C12H24OS2 and a molecular weight of 248.46 g/mol. Its IUPAC name is 7-methyl-1-(propan-2-yldisulfanyl)octan-4-one.

Molecular Properties

Compound Name7-methyl-1-(propan-2-yldisulfanyl)octan-4-one
PubChem CID157489450
Molecular FormulaC12H24OS2
Molecular Weight248.46 g/mol
Exact Mass248.13
IUPAC Name7-methyl-1-(propan-2-yldisulfanyl)octan-4-one
SMILESCC(C)CCC(=O)CCCSSC(C)C
InChIInChI=1S/C12H24OS2/c1-10(2)7-8-12(13)6-5-9-14-15-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyBXCGALMPLNDJAY-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-7-methyloctan-4-one
CID 106798810
2-methyltetradecan-5-one
CID 19931308
13-methyl-1-(2-propan-2-ylsulfonylethylsulfanyl)tetradecane-4,10-dione
CID 159028001
7-methyl-1-methylsulfonyloctan-4-one
CID 63192440
4-(3-carboxypropyldisulfanyl)pentanoic acid
CID 171776176
1-[di(propan-2-yl)amino]-7-methyloctan-4-one
CID 161012016
2,8,9-trimethyldecan-5-one
CID 162772851
2,16-dimethylheptadecan-6-one
CID 158111781
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one
CID 159884967
8-hydroxy-2,11-dimethyldodecan-5-one
CID 54387052
1-hydroxy-8-methylnonan-4-one
CID 87402189

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-(propan-2-yldisulfanyl)octan-4-one?
The IUPAC name of 7-methyl-1-(propan-2-yldisulfanyl)octan-4-one (CID 157489450) is 7-methyl-1-(propan-2-yldisulfanyl)octan-4-one.
What is the SMILES notation for 7-methyl-1-(propan-2-yldisulfanyl)octan-4-one?
The canonical SMILES for 7-methyl-1-(propan-2-yldisulfanyl)octan-4-one is CC(C)CCC(=O)CCCSSC(C)C.
What is the InChIKey of 7-methyl-1-(propan-2-yldisulfanyl)octan-4-one?
The InChIKey is BXCGALMPLNDJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS2/c1-10(2)7-8-12(13)6-5-9-14-15-11(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 7-methyl-1-(propan-2-yldisulfanyl)octan-4-one?
7-methyl-1-(propan-2-yldisulfanyl)octan-4-one has a molecular weight of 248.46 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(propan-2-yldisulfanyl)octan-4-one is sourced from PubChem (CID 157489450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).