6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran

C12H15F7S2 — CID 102330988

IUPAC6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran
SMILESCCSC1(C(F)(F)C(F)(F)C(F)(F)F)CC(C)=C(C)CS1
InChIInChI=1S/C12H15F7S2/c1-4-20-9(5-7(2)8(3)6-21-9)10(13,14)11(15,16)12(17,18)19/h4-6H2,1-3H3
InChIKeyYDURVJZBZZNWNX-UHFFFAOYSA-N
MW356.37 g/mol
LogP5.74
Rot. Bonds4

About 6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran

6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran (PubChem CID 102330988) has the molecular formula C12H15F7S2 and a molecular weight of 356.37 g/mol. Its IUPAC name is 6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran.

Molecular Properties

Compound Name6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran
PubChem CID102330988
Molecular FormulaC12H15F7S2
Molecular Weight356.37 g/mol
Exact Mass356.05
IUPAC Name6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran
SMILESCCSC1(C(F)(F)C(F)(F)C(F)(F)F)CC(C)=C(C)CS1
InChIInChI=1S/C12H15F7S2/c1-4-20-9(5-7(2)8(3)6-21-9)10(13,14)11(15,16)12(17,18)19/h4-6H2,1-3H3
InChIKeyYDURVJZBZZNWNX-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran
CID 12031645
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-[(Z)-2-chloro-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran
CID 134932404
6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran
CID 134933171
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
2-Ethyl-4-methyl-5-(trifluoromethyl)-2,3-dihydrothiophene
CID 117849093
1,3,4,6-Tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene
CID 147651616
3,4-Dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran
CID 154316299

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran?
The IUPAC name of 6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran (CID 102330988) is 6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran.
What is the SMILES notation for 6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran?
The canonical SMILES for 6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran is CCSC1(C(F)(F)C(F)(F)C(F)(F)F)CC(C)=C(C)CS1.
What is the InChIKey of 6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran?
The InChIKey is YDURVJZBZZNWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F7S2/c1-4-20-9(5-7(2)8(3)6-21-9)10(13,14)11(15,16)12(17,18)19/h4-6H2,1-3H3.
What are the key properties of 6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran?
6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran has a molecular weight of 356.37 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran is sourced from PubChem (CID 102330988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).