1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene

C12H15F3S — CID 143964347

IUPAC1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=CC(C)(C)SC1=CC(C(F)(F)F)=CCC1
InChIInChI=1S/C12H15F3S/c1-4-11(2,3)16-10-7-5-6-9(8-10)12(13,14)15/h4,6,8H,1,5,7H2,2-3H3
InChIKeyRGTLXJMCBDYAGR-UHFFFAOYSA-N
MW248.31 g/mol
LogP4.85
Rot. Bonds3

About 1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene

1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 143964347) has the molecular formula C12H15F3S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID143964347
Molecular FormulaC12H15F3S
Molecular Weight248.31 g/mol
Exact Mass248.08
IUPAC Name1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=CC(C)(C)SC1=CC(C(F)(F)F)=CCC1
InChIInChI=1S/C12H15F3S/c1-4-11(2,3)16-10-7-5-6-9(8-10)12(13,14)15/h4,6,8H,1,5,7H2,2-3H3
InChIKeyRGTLXJMCBDYAGR-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 54.85
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

1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
5-Methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 88986577
1,1,1-Trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene
CID 91076316
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
CID 123796387
2-Ethylidene-3-methylidene-5-(2,2,2-trifluoroethyl)thiophene
CID 123823833
6-Fluoro-5-methyl-5-methylsulfanylcyclohexa-1,3-diene
CID 123972244
4-[(Z)-2-methylsulfanylprop-1-enyl]-1-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 132198908
5-(2,2-Difluoropropyl)-2-methylidene-3-propan-2-ylidenethiophene
CID 134364769

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 143964347) is 1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene is C=CC(C)(C)SC1=CC(C(F)(F)F)=CCC1.
What is the InChIKey of 1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is RGTLXJMCBDYAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3S/c1-4-11(2,3)16-10-7-5-6-9(8-10)12(13,14)15/h4,6,8H,1,5,7H2,2-3H3.
What are the key properties of 1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene?
1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 248.31 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbut-3-en-2-ylsulfanyl)-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 143964347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).