4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane

C19H36S — CID 91531535

IUPAC4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane
SMILESCC1CCC2CCC(C)(C)SCC2(C)CCC(C)(C)C1
InChIInChI=1S/C19H36S/c1-15-7-8-16-9-10-18(4,5)20-14-19(16,6)12-11-17(2,3)13-15/h15-16H,7-14H2,1-6H3
InChIKeyXPSOZCZHVJCLNB-UHFFFAOYSA-N
MW296.56 g/mol
LogP6.54
Rot. Bonds

About 4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane

4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane (PubChem CID 91531535) has the molecular formula C19H36S and a molecular weight of 296.56 g/mol. Its IUPAC name is 4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane.

Molecular Properties

Compound Name4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane
PubChem CID91531535
Molecular FormulaC19H36S
Molecular Weight296.56 g/mol
Exact Mass296.25
IUPAC Name4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane
SMILESCC1CCC2CCC(C)(C)SCC2(C)CCC(C)(C)C1
InChIInChI=1S/C19H36S/c1-15-7-8-16-9-10-18(4,5)20-14-19(16,6)12-11-17(2,3)13-15/h15-16H,7-14H2,1-6H3
InChIKeyXPSOZCZHVJCLNB-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.56
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane?
The IUPAC name of 4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane (CID 91531535) is 4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane.
What is the SMILES notation for 4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane?
The canonical SMILES for 4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane is CC1CCC2CCC(C)(C)SCC2(C)CCC(C)(C)C1.
What is the InChIKey of 4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane?
The InChIKey is XPSOZCZHVJCLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36S/c1-15-7-8-16-9-10-18(4,5)20-14-19(16,6)12-11-17(2,3)13-15/h15-16H,7-14H2,1-6H3.
What are the key properties of 4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane?
4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane has a molecular weight of 296.56 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6,9,12,12-hexamethyl-11-thiabicyclo[7.5.0]tetradecane is sourced from PubChem (CID 91531535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).