4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene

C11H11F5S3 — CID 12015588

IUPAC4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene
SMILESCC1=C(C)CC2(SC1)SSC(C(F)(F)C(F)F)=C2F
InChIInChI=1S/C11H11F5S3/c1-5-3-10(17-4-6(5)2)7(12)8(18-19-10)11(15,16)9(13)14/h9H,3-4H2,1-2H3
InChIKeyFXXZAEPILUEHJS-UHFFFAOYSA-N
MW334.40 g/mol
LogP5.63
Rot. Bonds2

About 4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene

4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene (PubChem CID 12015588) has the molecular formula C11H11F5S3 and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene.

Molecular Properties

Compound Name4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene
PubChem CID12015588
Molecular FormulaC11H11F5S3
Molecular Weight334.40 g/mol
Exact Mass333.99
IUPAC Name4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene
SMILESCC1=C(C)CC2(SC1)SSC(C(F)(F)C(F)F)=C2F
InChIInChI=1S/C11H11F5S3/c1-5-3-10(17-4-6(5)2)7(12)8(18-19-10)11(15,16)9(13)14/h9H,3-4H2,1-2H3
InChIKeyFXXZAEPILUEHJS-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.40
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene?
The IUPAC name of 4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene (CID 12015588) is 4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene.
What is the SMILES notation for 4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene?
The canonical SMILES for 4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene is CC1=C(C)CC2(SC1)SSC(C(F)(F)C(F)F)=C2F.
What is the InChIKey of 4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene?
The InChIKey is FXXZAEPILUEHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5S3/c1-5-3-10(17-4-6(5)2)7(12)8(18-19-10)11(15,16)9(13)14/h9H,3-4H2,1-2H3.
What are the key properties of 4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene?
4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene has a molecular weight of 334.40 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7,8-dimethyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene is sourced from PubChem (CID 12015588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).