6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene

C9H11F3S — CID 173055847

IUPAC6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCSC1(C)C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C9H11F3S/c1-8(13-2)5-3-4-7(6-8)9(10,11)12/h3-4,6H,5H2,1-2H3
InChIKeyXGMFNKHNAAUGOE-UHFFFAOYSA-N
MW208.25 g/mol
LogP3.56
Rot. Bonds1

About 6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene

6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 173055847) has the molecular formula C9H11F3S and a molecular weight of 208.25 g/mol. Its IUPAC name is 6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID173055847
Molecular FormulaC9H11F3S
Molecular Weight208.25 g/mol
Exact Mass208.05
IUPAC Name6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCSC1(C)C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C9H11F3S/c1-8(13-2)5-3-4-7(6-8)9(10,11)12/h3-4,6H,5H2,1-2H3
InChIKeyXGMFNKHNAAUGOE-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 173055847) is 6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene is CSC1(C)C=C(C(F)(F)F)C=CC1.
What is the InChIKey of 6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is XGMFNKHNAAUGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3S/c1-8(13-2)5-3-4-7(6-8)9(10,11)12/h3-4,6H,5H2,1-2H3.
What are the key properties of 6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 208.25 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-methylsulfanyl-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173055847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).