6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one

C14H28OS2 — CID 23545807

IUPAC6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one
SMILESCC(C)C(=O)C(C)C(C)C(C)SSC(C)(C)C
InChIInChI=1S/C14H28OS2/c1-9(2)13(15)11(4)10(3)12(5)16-17-14(6,7)8/h9-12H,1-8H3
InChIKeyVLUGXRPLYXZFMF-UHFFFAOYSA-N
MW276.51 g/mol
LogP5.05
Rot. Bonds6

About 6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one

6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one (PubChem CID 23545807) has the molecular formula C14H28OS2 and a molecular weight of 276.51 g/mol. Its IUPAC name is 6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one.

Molecular Properties

Compound Name6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one
PubChem CID23545807
Molecular FormulaC14H28OS2
Molecular Weight276.51 g/mol
Exact Mass276.16
IUPAC Name6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one
SMILESCC(C)C(=O)C(C)C(C)C(C)SSC(C)(C)C
InChIInChI=1S/C14H28OS2/c1-9(2)13(15)11(4)10(3)12(5)16-17-14(6,7)8/h9-12H,1-8H3
InChIKeyVLUGXRPLYXZFMF-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one?
The IUPAC name of 6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one (CID 23545807) is 6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one.
What is the SMILES notation for 6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one?
The canonical SMILES for 6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one is CC(C)C(=O)C(C)C(C)C(C)SSC(C)(C)C.
What is the InChIKey of 6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one?
The InChIKey is VLUGXRPLYXZFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS2/c1-9(2)13(15)11(4)10(3)12(5)16-17-14(6,7)8/h9-12H,1-8H3.
What are the key properties of 6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one?
6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one has a molecular weight of 276.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one is sourced from PubChem (CID 23545807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).