7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one

C18H36OS — CID 155215269

IUPAC7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one
SMILESCC(C)C(=O)C(C)(C)CC(C)(C)C(C)(C)SC(C)(C)C
InChIInChI=1S/C18H36OS/c1-13(2)14(19)16(6,7)12-17(8,9)18(10,11)20-15(3,4)5/h13H,12H2,1-11H3
InChIKeyBWGVCKVMYCKYFE-UHFFFAOYSA-N
MW300.55 g/mol
LogP5.96
Rot. Bonds6

About 7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one

7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one (PubChem CID 155215269) has the molecular formula C18H36OS and a molecular weight of 300.55 g/mol. Its IUPAC name is 7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one.

Molecular Properties

Compound Name7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one
PubChem CID155215269
Molecular FormulaC18H36OS
Molecular Weight300.55 g/mol
Exact Mass300.25
IUPAC Name7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one
SMILESCC(C)C(=O)C(C)(C)CC(C)(C)C(C)(C)SC(C)(C)C
InChIInChI=1S/C18H36OS/c1-13(2)14(19)16(6,7)12-17(8,9)18(10,11)20-15(3,4)5/h13H,12H2,1-11H3
InChIKeyBWGVCKVMYCKYFE-UHFFFAOYSA-N
XLogP5.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one?
The IUPAC name of 7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one (CID 155215269) is 7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one.
What is the SMILES notation for 7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one?
The canonical SMILES for 7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one is CC(C)C(=O)C(C)(C)CC(C)(C)C(C)(C)SC(C)(C)C.
What is the InChIKey of 7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one?
The InChIKey is BWGVCKVMYCKYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36OS/c1-13(2)14(19)16(6,7)12-17(8,9)18(10,11)20-15(3,4)5/h13H,12H2,1-11H3.
What are the key properties of 7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one?
7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one has a molecular weight of 300.55 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfanyl-2,4,4,6,6,7-hexamethyloctan-3-one is sourced from PubChem (CID 155215269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).