6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran

C12H15BrF4S2 — CID 134933171

IUPAC6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran
SMILESCCSC1(/C(F)=C(/Br)C(F)(F)F)CC(C)=C(C)CS1
InChIInChI=1S/C12H15BrF4S2/c1-4-18-11(5-7(2)8(3)6-19-11)10(14)9(13)12(15,16)17/h4-6H2,1-3H3/b10-9-
InChIKeyRJUVJSWKZRZOBD-KTKRTIGZSA-N
MW379.28 g/mol
LogP6.05
Rot. Bonds3

About 6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran

6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran (PubChem CID 134933171) has the molecular formula C12H15BrF4S2 and a molecular weight of 379.28 g/mol. Its IUPAC name is 6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran.

Molecular Properties

Compound Name6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran
PubChem CID134933171
Molecular FormulaC12H15BrF4S2
Molecular Weight379.28 g/mol
Exact Mass377.97
IUPAC Name6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran
SMILESCCSC1(/C(F)=C(/Br)C(F)(F)F)CC(C)=C(C)CS1
InChIInChI=1S/C12H15BrF4S2/c1-4-18-11(5-7(2)8(3)6-19-11)10(14)9(13)12(15,16)17/h4-6H2,1-3H3/b10-9-
InChIKeyRJUVJSWKZRZOBD-KTKRTIGZSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.28
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
6-Ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran
CID 102330988
4-Fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene
CID 12015587
4-Fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene
CID 12015588

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran?
The IUPAC name of 6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran (CID 134933171) is 6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran.
What is the SMILES notation for 6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran?
The canonical SMILES for 6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran is CCSC1(/C(F)=C(/Br)C(F)(F)F)CC(C)=C(C)CS1.
What is the InChIKey of 6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran?
The InChIKey is RJUVJSWKZRZOBD-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H15BrF4S2/c1-4-18-11(5-7(2)8(3)6-19-11)10(14)9(13)12(15,16)17/h4-6H2,1-3H3/b10-9-.
What are the key properties of 6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran?
6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran has a molecular weight of 379.28 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-bromo-1,3,3,3-tetrafluoroprop-1-enyl]-6-ethylsulfanyl-3,4-dimethyl-2,5-dihydrothiopyran is sourced from PubChem (CID 134933171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).