4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene

C18H23F3S — CID 123334016

IUPAC4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene
SMILESCC1=CC(C(F)(F)F)=CC2=C(CC1)C(C)CC=C(C(C)C)S2
InChIInChI=1S/C18H23F3S/c1-11(2)16-8-6-13(4)15-7-5-12(3)9-14(18(19,20)21)10-17(15)22-16/h8-11,13H,5-7H2,1-4H3
InChIKeyQGQSTMCBVLIGPC-UHFFFAOYSA-N
MW328.44 g/mol
LogP6.78
Rot. Bonds1

About 4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene

4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene (PubChem CID 123334016) has the molecular formula C18H23F3S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene.

Molecular Properties

Compound Name4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene
PubChem CID123334016
Molecular FormulaC18H23F3S
Molecular Weight328.44 g/mol
Exact Mass328.15
IUPAC Name4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene
SMILESCC1=CC(C(F)(F)F)=CC2=C(CC1)C(C)CC=C(C(C)C)S2
InChIInChI=1S/C18H23F3S/c1-11(2)16-8-6-13(4)15-7-5-12(3)9-14(18(19,20)21)10-17(15)22-16/h8-11,13H,5-7H2,1-4H3
InChIKeyQGQSTMCBVLIGPC-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2Z,5Z)-2-[(Z)-1-fluoro-2-(4-methylcyclohexen-1-yl)but-2-enylidene]-5-[(E)-1-fluoro-2-(trifluoromethyl)but-2-enylidene]-3,4-dimethylidenethiolane
CID 153380781
7-(5-Methylcyclooctyl)-4,5-dimethylidene-2,3-dihydrothiepine
CID 156124315

Frequently Asked Questions

What is the IUPAC name of 4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene?
The IUPAC name of 4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene (CID 123334016) is 4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene.
What is the SMILES notation for 4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene?
The canonical SMILES for 4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene is CC1=CC(C(F)(F)F)=CC2=C(CC1)C(C)CC=C(C(C)C)S2.
What is the InChIKey of 4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene?
The InChIKey is QGQSTMCBVLIGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3S/c1-11(2)16-8-6-13(4)15-7-5-12(3)9-14(18(19,20)21)10-17(15)22-16/h8-11,13H,5-7H2,1-4H3.
What are the key properties of 4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene?
4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene has a molecular weight of 328.44 g/mol, XLogP of 6.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dimethyl-10-propan-2-yl-6-(trifluoromethyl)-9-thiabicyclo[6.5.0]trideca-1(8),4,6,10-tetraene is sourced from PubChem (CID 123334016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).