4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran

C11H12F8S — CID 14145341

IUPAC4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran
SMILESCC1=C(C)CC(C(F)(F)C(F)(F)C(F)(F)C(F)F)SC1
InChIInChI=1S/C11H12F8S/c1-5-3-7(20-4-6(5)2)9(14,15)11(18,19)10(16,17)8(12)13/h7-8H,3-4H2,1-2H3
InChIKeyBWBQPZFEUUXBPQ-UHFFFAOYSA-N
MW328.27 g/mol
LogP5.00
Rot. Bonds4

About 4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran

4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran (PubChem CID 14145341) has the molecular formula C11H12F8S and a molecular weight of 328.27 g/mol. Its IUPAC name is 4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran
PubChem CID14145341
Molecular FormulaC11H12F8S
Molecular Weight328.27 g/mol
Exact Mass328.05
IUPAC Name4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran
SMILESCC1=C(C)CC(C(F)(F)C(F)(F)C(F)(F)C(F)F)SC1
InChIInChI=1S/C11H12F8S/c1-5-3-7(20-4-6(5)2)9(14,15)11(18,19)10(16,17)8(12)13/h7-8H,3-4H2,1-2H3
InChIKeyBWBQPZFEUUXBPQ-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran with MolForge

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Related Compounds

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
2,2,3,3,4,4-Hexafluoro-7,8-dimethyl-1,10-dithiaspiro[4.5]dec-7-ene
CID 86007747
6-Ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran
CID 102330988
4,5-Dimethyl-2-n-heptyl-3,6-dihydro-2h-thiapyran
CID 15130803
1-Ethylsulfanyl-3,3,4,4,5,5-hexafluoro-2-(trifluoromethyl)cyclopentene
CID 12947671
4,5-Dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran
CID 24978403
1-Ethyl-2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 71165200
3-Ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
CID 91064009
2-Ethyl-4-methyl-5-(trifluoromethyl)-2,3-dihydrothiophene
CID 117849093
(E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene
CID 146847216
1,3,4,6-Tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene
CID 147651616

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran?
The IUPAC name of 4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran (CID 14145341) is 4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran is CC1=C(C)CC(C(F)(F)C(F)(F)C(F)(F)C(F)F)SC1.
What is the InChIKey of 4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran?
The InChIKey is BWBQPZFEUUXBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F8S/c1-5-3-7(20-4-6(5)2)9(14,15)11(18,19)10(16,17)8(12)13/h7-8H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran?
4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran has a molecular weight of 328.27 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 14145341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).