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

C11H10F8S — CID 125489198

IUPAC3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran
SMILESCC1=C(C)CSC(C(F)(F)C(F)(F)C(F)(F)C(F)F)=C1
InChIInChI=1S/C11H10F8S/c1-5-3-7(20-4-6(5)2)9(14,15)11(18,19)10(16,17)8(12)13/h3,8H,4H2,1-2H3
InChIKeyFBTDLSYECHHXOL-UHFFFAOYSA-N
MW326.25 g/mol
LogP5.12
Rot. Bonds4

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

3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran (PubChem CID 125489198) has the molecular formula C11H10F8S and a molecular weight of 326.25 g/mol. Its IUPAC name is 3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran.

Molecular Properties

Compound Name3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran
PubChem CID125489198
Molecular FormulaC11H10F8S
Molecular Weight326.25 g/mol
Exact Mass326.04
IUPAC Name3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran
SMILESCC1=C(C)CSC(C(F)(F)C(F)(F)C(F)(F)C(F)F)=C1
InChIInChI=1S/C11H10F8S/c1-5-3-7(20-4-6(5)2)9(14,15)11(18,19)10(16,17)8(12)13/h3,8H,4H2,1-2H3
InChIKeyFBTDLSYECHHXOL-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.25
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Butylsulfanyl)-3,4,4,5,5,6,6,6-octafluorohex-2-ene
CID 71429344
6-Fluoro-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydrothiopyran
CID 85975912
4,5-Dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran
CID 24978403
1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
(3Z)-3-ethylidene-4,4-difluorothiane
CID 68033467
1-Ethyl-2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 71165200
(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-methylsulfanylhex-2-ene
CID 87187712
3-Ethyl-4,4,5,5,5-pentafluoro-1-propylsulfanylpent-2-ene
CID 90955522
4,4,5,5,5-Pentafluoro-3-methyl-1-propylsulfanylpent-2-ene
CID 90974987
1-Ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene
CID 91003034
1-Tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene
CID 91022781

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran?
The IUPAC name of 3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran (CID 125489198) is 3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran.
What is the SMILES notation for 3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran?
The canonical SMILES for 3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran is CC1=C(C)CSC(C(F)(F)C(F)(F)C(F)(F)C(F)F)=C1.
What is the InChIKey of 3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran?
The InChIKey is FBTDLSYECHHXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F8S/c1-5-3-7(20-4-6(5)2)9(14,15)11(18,19)10(16,17)8(12)13/h3,8H,4H2,1-2H3.
What are the key properties of 3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran?
3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran has a molecular weight of 326.25 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-(1,1,2,2,3,3,4,4-octafluorobutyl)-2H-thiopyran is sourced from PubChem (CID 125489198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).