6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one

C12H24OS2 — CID 164779631

IUPAC6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one
SMILESCC(C)(C)SSCCCC(=O)C(C)(C)C
InChIInChI=1S/C12H24OS2/c1-11(2,3)10(13)8-7-9-14-15-12(4,5)6/h7-9H2,1-6H3
InChIKeyXMAQAHVKYRPTON-UHFFFAOYSA-N
MW248.46 g/mol
LogP4.56
Rot. Bonds5

About 6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one

6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one (PubChem CID 164779631) has the molecular formula C12H24OS2 and a molecular weight of 248.46 g/mol. Its IUPAC name is 6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one
PubChem CID164779631
Molecular FormulaC12H24OS2
Molecular Weight248.46 g/mol
Exact Mass248.13
IUPAC Name6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one
SMILESCC(C)(C)SSCCCC(=O)C(C)(C)C
InChIInChI=1S/C12H24OS2/c1-11(2,3)10(13)8-7-9-14-15-12(4,5)6/h7-9H2,1-6H3
InChIKeyXMAQAHVKYRPTON-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one
CID 148770166
6-(tert-butyldisulfanyl)hexanoic acid
CID 10263528
1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
CID 118403333
6-(tert-butyldisulfanyl)hexanoyl chloride
CID 10354990
6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one
CID 164779616
5-(tert-butyldisulfanyl)pentan-1-ol
CID 14965510
2-(tert-butyldisulfanyl)ethanol
CID 14965536
N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide
CID 162035635
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
17,17-dimethyl-16-oxooctadecanoic acid
CID 139546409
N,7,7-trimethyl-6-oxooctanamide
CID 149454970
7-methoxy-2,2-dimethylheptan-3-one
CID 58592140

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one?
The IUPAC name of 6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one (CID 164779631) is 6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one.
What is the SMILES notation for 6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one?
The canonical SMILES for 6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one is CC(C)(C)SSCCCC(=O)C(C)(C)C.
What is the InChIKey of 6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one?
The InChIKey is XMAQAHVKYRPTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS2/c1-11(2,3)10(13)8-7-9-14-15-12(4,5)6/h7-9H2,1-6H3.
What are the key properties of 6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one?
6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one has a molecular weight of 248.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one is sourced from PubChem (CID 164779631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).