2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene

C10H13F3OS — CID 91326080

IUPAC2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene
SMILESCC1=CCC(S(=O)CC(F)(F)F)=C(C)C1
InChIInChI=1S/C10H13F3OS/c1-7-3-4-9(8(2)5-7)15(14)6-10(11,12)13/h3H,4-6H2,1-2H3
InChIKeyBWYJBTGRINBGBQ-UHFFFAOYSA-N
MW238.27 g/mol
LogP3.31
Rot. Bonds2

About 2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene

2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene (PubChem CID 91326080) has the molecular formula C10H13F3OS and a molecular weight of 238.27 g/mol. Its IUPAC name is 2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene
PubChem CID91326080
Molecular FormulaC10H13F3OS
Molecular Weight238.27 g/mol
Exact Mass238.06
IUPAC Name2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene
SMILESCC1=CCC(S(=O)CC(F)(F)F)=C(C)C1
InChIInChI=1S/C10H13F3OS/c1-7-3-4-9(8(2)5-7)15(14)6-10(11,12)13/h3H,4-6H2,1-2H3
InChIKeyBWYJBTGRINBGBQ-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-1-ethylsulfinyl-5,5,6,6,7,7,7-heptafluorohept-3-ene
CID 134994716
1-(Difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene
CID 10868653
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
(3Z)-3-ethylidene-4,4-difluorothiane
CID 68033467
4,4,5,5,6,6,6-Heptafluoro-3-methyl-1-propylsulfanylhex-2-ene
CID 91575657
3-Methyl-6-methylsulfinyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 146341592
(1E)-2,6-dimethyl-1-(3,3,3-trifluoropropylsulfonyl)hepta-1,5-diene
CID 159499096
1-(Difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene
CID 163903338
(2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene
CID 167040300
6-Ethyl-4,4-difluoro-5-methyl-2,3-dihydrothiopyran 1,1-dioxide
CID 171501323
(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene
CID 173027116
(1S,2S)-4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-thiopyran 1-oxide
CID 134994578

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene?
The IUPAC name of 2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene (CID 91326080) is 2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene.
What is the SMILES notation for 2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene?
The canonical SMILES for 2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene is CC1=CCC(S(=O)CC(F)(F)F)=C(C)C1.
What is the InChIKey of 2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene?
The InChIKey is BWYJBTGRINBGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3OS/c1-7-3-4-9(8(2)5-7)15(14)6-10(11,12)13/h3H,4-6H2,1-2H3.
What are the key properties of 2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene?
2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene has a molecular weight of 238.27 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene is sourced from PubChem (CID 91326080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).