5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene

C8H9F3S — CID 88986577

IUPAC5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
SMILESCC1C=CC(SC(F)(F)F)=CC1
InChIInChI=1S/C8H9F3S/c1-6-2-4-7(5-3-6)12-8(9,10)11/h2,4-6H,3H2,1H3
InChIKeyUTNGVZTYIORMEY-UHFFFAOYSA-N
MW194.22 g/mol
LogP3.72
Rot. Bonds1

About 5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene

5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene (PubChem CID 88986577) has the molecular formula C8H9F3S and a molecular weight of 194.22 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
PubChem CID88986577
Molecular FormulaC8H9F3S
Molecular Weight194.22 g/mol
Exact Mass194.04
IUPAC Name5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
SMILESCC1C=CC(SC(F)(F)F)=CC1
InChIInChI=1S/C8H9F3S/c1-6-2-4-7(5-3-6)12-8(9,10)11/h2,4-6H,3H2,1H3
InChIKeyUTNGVZTYIORMEY-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene (CID 88986577) is 5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene is CC1C=CC(SC(F)(F)F)=CC1.
What is the InChIKey of 5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is UTNGVZTYIORMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3S/c1-6-2-4-7(5-3-6)12-8(9,10)11/h2,4-6H,3H2,1H3.
What are the key properties of 5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene?
5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 194.22 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 88986577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).