2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane

C17H38S — CID 91375886

IUPAC2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane
SMILESCC(C(C)C(C)(C)C)C(CC(C)(C)C)S(C)(C)C
InChIInChI=1S/C17H38S/c1-13(14(2)17(6,7)8)15(18(9,10)11)12-16(3,4)5/h13-15H,12H2,1-11H3
InChIKeyZGBZPXJUYMHUOW-UHFFFAOYSA-N
MW274.56 g/mol
LogP5.80
Rot. Bonds4

About 2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane

2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane (PubChem CID 91375886) has the molecular formula C17H38S and a molecular weight of 274.56 g/mol. Its IUPAC name is 2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane.

Molecular Properties

Compound Name2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane
PubChem CID91375886
Molecular FormulaC17H38S
Molecular Weight274.56 g/mol
Exact Mass274.27
IUPAC Name2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane
SMILESCC(C(C)C(C)(C)C)C(CC(C)(C)C)S(C)(C)C
InChIInChI=1S/C17H38S/c1-13(14(2)17(6,7)8)15(18(9,10)11)12-16(3,4)5/h13-15H,12H2,1-11H3
InChIKeyZGBZPXJUYMHUOW-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane?
The IUPAC name of 2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane (CID 91375886) is 2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane.
What is the SMILES notation for 2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane?
The canonical SMILES for 2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane is CC(C(C)C(C)(C)C)C(CC(C)(C)C)S(C)(C)C.
What is the InChIKey of 2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane?
The InChIKey is ZGBZPXJUYMHUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38S/c1-13(14(2)17(6,7)8)15(18(9,10)11)12-16(3,4)5/h13-15H,12H2,1-11H3.
What are the key properties of 2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane?
2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane has a molecular weight of 274.56 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,6,7,7-hexamethyloctan-4-yl(trimethyl)-λ4-sulfane is sourced from PubChem (CID 91375886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).