trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane

C9H8F6S — CID 143290961

IUPACtrifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane
SMILESCC1=CC(S(F)(F)F)=CC(C(F)(F)F)=CC1
InChIInChI=1S/C9H8F6S/c1-6-2-3-7(9(10,11)12)5-8(4-6)16(13,14)15/h3-5H,2H2,1H3
InChIKeyIKPHBLUPSSXOKI-UHFFFAOYSA-N
MW262.22 g/mol
LogP5.17
Rot. Bonds1

About trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane

trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane (PubChem CID 143290961) has the molecular formula C9H8F6S and a molecular weight of 262.22 g/mol. Its IUPAC name is trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane.

Molecular Properties

Compound Nametrifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane
PubChem CID143290961
Molecular FormulaC9H8F6S
Molecular Weight262.22 g/mol
Exact Mass262.03
IUPAC Nametrifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane
SMILESCC1=CC(S(F)(F)F)=CC(C(F)(F)F)=CC1
InChIInChI=1S/C9H8F6S/c1-6-2-3-7(9(10,11)12)5-8(4-6)16(13,14)15/h3-5H,2H2,1H3
InChIKeyIKPHBLUPSSXOKI-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.22
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5,6,6,7,7,8,8,8-Octafluoro-2-methylocta-2,4-diene
CID 71429349
(3Z,5E)-4-ethyl-7,7,7-trifluoro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene
CID 87152760
5-Methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene
CID 91545932
(2E,4E)-1,1,1-trifluoro-2-methyl-6-methylidene-4-(trifluoromethyl)octa-2,4-diene
CID 117957571
1,1,1,5,5-Pentafluoro-2-methyl-4-methylidenehex-2-ene
CID 124010345
2-Methyl-1,3-bis(trifluoromethyl)cyclohepta-1,3,5-triene
CID 129042526
[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite
CID 134242094
(6E)-6-(fluoromethyl)-2-methyl-5-(trifluoromethyl)octa-1,4,6-triene
CID 137532721
1-Methyl-4-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 138509487
7-Fluoro-1-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 139455912
Ethane;1-fluoro-7-methyl-5-(trifluoromethyl)cyclohepta-1,2,4,6-tetraene
CID 142143146
3-Methyl-1,5-bis(trifluoromethyl)cyclohepta-1,3,5-triene
CID 142197645

Frequently Asked Questions

What is the IUPAC name of trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane?
The IUPAC name of trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane (CID 143290961) is trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane.
What is the SMILES notation for trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane?
The canonical SMILES for trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane is CC1=CC(S(F)(F)F)=CC(C(F)(F)F)=CC1.
What is the InChIKey of trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane?
The InChIKey is IKPHBLUPSSXOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6S/c1-6-2-3-7(9(10,11)12)5-8(4-6)16(13,14)15/h3-5H,2H2,1H3.
What are the key properties of trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane?
trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane has a molecular weight of 262.22 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-λ4-sulfane is sourced from PubChem (CID 143290961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).