3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene

C9H11F3OS — CID 146341592

IUPAC3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CCC(S(C)=O)C(C(F)(F)F)=C1
InChIInChI=1S/C9H11F3OS/c1-6-3-4-8(14(2)13)7(5-6)9(10,11)12/h3,5,8H,4H2,1-2H3
InChIKeyZWXXZQWTHCUXOZ-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.57
Rot. Bonds1

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

3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 146341592) has the molecular formula C9H11F3OS and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID146341592
Molecular FormulaC9H11F3OS
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CCC(S(C)=O)C(C(F)(F)F)=C1
InChIInChI=1S/C9H11F3OS/c1-6-3-4-8(14(2)13)7(5-6)9(10,11)12/h3,5,8H,4H2,1-2H3
InChIKeyZWXXZQWTHCUXOZ-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 146341592) is 3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene is CC1=CCC(S(C)=O)C(C(F)(F)F)=C1.
What is the InChIKey of 3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is ZWXXZQWTHCUXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3OS/c1-6-3-4-8(14(2)13)7(5-6)9(10,11)12/h3,5,8H,4H2,1-2H3.
What are the key properties of 3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 224.25 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 146341592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).