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

C14H28OS2 — CID 164779616

IUPAC6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one
SMILESCC(C)(C)SSC(C)(C)CCC(=O)C(C)(C)C
InChIInChI=1S/C14H28OS2/c1-12(2,3)11(15)9-10-14(7,8)17-16-13(4,5)6/h9-10H2,1-8H3
InChIKeyNMWAIIGTTSVREG-UHFFFAOYSA-N
MW276.51 g/mol
LogP5.34
Rot. Bonds5

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

6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one (PubChem CID 164779616) has the molecular formula C14H28OS2 and a molecular weight of 276.51 g/mol. Its IUPAC name is 6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one.

Molecular Properties

Compound Name6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one
PubChem CID164779616
Molecular FormulaC14H28OS2
Molecular Weight276.51 g/mol
Exact Mass276.16
IUPAC Name6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one
SMILESCC(C)(C)SSC(C)(C)CCC(=O)C(C)(C)C
InChIInChI=1S/C14H28OS2/c1-12(2,3)11(15)9-10-14(7,8)17-16-13(4,5)6/h9-10H2,1-8H3
InChIKeyNMWAIIGTTSVREG-UHFFFAOYSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one
CID 164779631
1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
CID 118403333
1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one
CID 161146707
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
4-tert-butylsulfanyl-4-methylpentanoic acid
CID 155618641
2,2-dimethyl-7-trimethylsilylheptan-3-one
CID 23525952
1-[6-(tert-butyldisulfanyl)-4-oxohexoxy]-4,4-dimethylpentan-3-one
CID 148770166
2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate
CID 90394220
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
17,17-dimethyl-16-oxooctadecanoic acid
CID 139546409
1-[dichloro-(4,4-dimethyl-3-oxopentyl)-lambda4-tellanyl]-4,4-dimethylpentan-3-one
CID 15143199

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one?
The IUPAC name of 6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one (CID 164779616) is 6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one.
What is the SMILES notation for 6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one?
The canonical SMILES for 6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one is CC(C)(C)SSC(C)(C)CCC(=O)C(C)(C)C.
What is the InChIKey of 6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one?
The InChIKey is NMWAIIGTTSVREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS2/c1-12(2,3)11(15)9-10-14(7,8)17-16-13(4,5)6/h9-10H2,1-8H3.
What are the key properties of 6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one?
6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one has a molecular weight of 276.51 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one is sourced from PubChem (CID 164779616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).