3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran

C9H10F6S — CID 154316299

IUPAC3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran
SMILESCC1=C(C)CC(C(F)(F)F)(C(F)(F)F)SC1
InChIInChI=1S/C9H10F6S/c1-5-3-7(8(10,11)12,9(13,14)15)16-4-6(5)2/h3-4H2,1-2H3
InChIKeyXIWZVINFGHEGIM-UHFFFAOYSA-N
MW264.23 g/mol
LogP4.32
Rot. Bonds

About 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran

3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran (PubChem CID 154316299) has the molecular formula C9H10F6S and a molecular weight of 264.23 g/mol. Its IUPAC name is 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran.

Molecular Properties

Compound Name3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran
PubChem CID154316299
Molecular FormulaC9H10F6S
Molecular Weight264.23 g/mol
Exact Mass264.04
IUPAC Name3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran
SMILESCC1=C(C)CC(C(F)(F)F)(C(F)(F)F)SC1
InChIInChI=1S/C9H10F6S/c1-5-3-7(8(10,11)12,9(13,14)15)16-4-6(5)2/h3-4H2,1-2H3
InChIKeyXIWZVINFGHEGIM-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 54.32
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

3-(1-Tert-butylsulfanyl-1,2,2,2-tetrafluoroethyl)-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene
CID 134932079
2-Tert-butylsulfanyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-ene
CID 13759642
2-(Ethylthio)-2-(trifluoromethyl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran
CID 15312185
6-Fluoro-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydrothiopyran
CID 85975912
6-Ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran
CID 102330988
1-Ethylsulfanyl-3,3,4,4,5,5-hexafluoro-2-(trifluoromethyl)cyclopentene
CID 12947671
1-Ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene
CID 23262445
4,5-Dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran
CID 24978403
4,4,5,5,6,6,6-Heptafluoro-3-methyl-1-propylsulfanylhex-2-ene
CID 91575657
2-Ethyl-4-methyl-5-(trifluoromethyl)-2,3-dihydrothiophene
CID 117849093
3-(Difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene
CID 123833213
(E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene
CID 146847216

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran?
The IUPAC name of 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran (CID 154316299) is 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran.
What is the SMILES notation for 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran?
The canonical SMILES for 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran is CC1=C(C)CC(C(F)(F)F)(C(F)(F)F)SC1.
What is the InChIKey of 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran?
The InChIKey is XIWZVINFGHEGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6S/c1-5-3-7(8(10,11)12,9(13,14)15)16-4-6(5)2/h3-4H2,1-2H3.
What are the key properties of 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran?
3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran has a molecular weight of 264.23 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran is sourced from PubChem (CID 154316299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).