pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane

C8H9F5S — CID 143818499

IUPACpentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane
SMILESCC1=CCC=CC(S(F)(F)(F)(F)F)=C1
InChIInChI=1S/C8H9F5S/c1-7-4-2-3-5-8(6-7)14(9,10,11,12)13/h3-6H,2H2,1H3
InChIKeyBPTGQTDZQWWOSX-UHFFFAOYSA-N
MW232.22 g/mol
LogP5.07
Rot. Bonds1

About pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane

pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane (PubChem CID 143818499) has the molecular formula C8H9F5S and a molecular weight of 232.22 g/mol. Its IUPAC name is pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane
PubChem CID143818499
Molecular FormulaC8H9F5S
Molecular Weight232.22 g/mol
Exact Mass232.03
IUPAC Namepentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane
SMILESCC1=CCC=CC(S(F)(F)(F)(F)F)=C1
InChIInChI=1S/C8H9F5S/c1-7-4-2-3-5-8(6-7)14(9,10,11,12)13/h3-6H,2H2,1H3
InChIKeyBPTGQTDZQWWOSX-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.22
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite
CID 134242094
3-Fluoro-2-methylcyclohepta-1,3,5-triene-1-thiol
CID 141768819
(5-Methylcyclohepta-1,4,6-trien-1-yl) thiohypofluorite
CID 141805829
[(2E,4Z)-2-ethenylhepta-2,4-dienyl] thiohypofluorite
CID 141824765
[(3E,5Z)-6-methylocta-1,3,5-trien-3-yl] thiohypofluorite
CID 142113091
Trifluoro-[6-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-lambda4-sulfane
CID 143290961
[(1E,3Z,5Z)-3,5-dimethylocta-1,3,5-trienyl] thiohypofluorite
CID 143597734
[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]-trifluoro-lambda4-sulfane
CID 143617726
pentafluoro-[(3E,5Z)-octa-3,5-dien-4-yl]-lambda6-sulfane
CID 143815686
[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl] thiohypofluorite
CID 143818483
[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-lambda6-sulfane
CID 143857757
pentafluoro-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-lambda6-sulfane
CID 143935419

Frequently Asked Questions

What is the IUPAC name of pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane?
The IUPAC name of pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane (CID 143818499) is pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane.
What is the SMILES notation for pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane?
The canonical SMILES for pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane is CC1=CCC=CC(S(F)(F)(F)(F)F)=C1.
What is the InChIKey of pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane?
The InChIKey is BPTGQTDZQWWOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5S/c1-7-4-2-3-5-8(6-7)14(9,10,11,12)13/h3-6H,2H2,1H3.
What are the key properties of pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane?
pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane has a molecular weight of 232.22 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-(3-methylcyclohepta-1,3,6-trien-1-yl)-λ6-sulfane is sourced from PubChem (CID 143818499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).