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

C8H9F3OS — CID 162577498

IUPAC2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene
SMILESCC1=CCC(S(=O)C(F)(F)F)C=C1
InChIInChI=1S/C8H9F3OS/c1-6-2-4-7(5-3-6)13(12)8(9,10)11/h2-4,7H,5H2,1H3
InChIKeyLCYZQPHXDOKKRY-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.53
Rot. Bonds1

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

2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene (PubChem CID 162577498) has the molecular formula C8H9F3OS and a molecular weight of 210.22 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene
PubChem CID162577498
Molecular FormulaC8H9F3OS
Molecular Weight210.22 g/mol
Exact Mass210.03
IUPAC Name2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene
SMILESCC1=CCC(S(=O)C(F)(F)F)C=C1
InChIInChI=1S/C8H9F3OS/c1-6-2-4-7(5-3-6)13(12)8(9,10)11/h2-4,7H,5H2,1H3
InChIKeyLCYZQPHXDOKKRY-UHFFFAOYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene?
The IUPAC name of 2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene (CID 162577498) is 2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene is CC1=CCC(S(=O)C(F)(F)F)C=C1.
What is the InChIKey of 2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene?
The InChIKey is LCYZQPHXDOKKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3OS/c1-6-2-4-7(5-3-6)13(12)8(9,10)11/h2-4,7H,5H2,1H3.
What are the key properties of 2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene?
2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene has a molecular weight of 210.22 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethylsulfinyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162577498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).