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

C10H10F4S3 — CID 12015587

IUPAC4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene
SMILESCC1=C(C)CC2(SC1)SSC(C(F)(F)F)=C2F
InChIInChI=1S/C10H10F4S3/c1-5-3-9(15-4-6(5)2)7(11)8(16-17-9)10(12,13)14/h3-4H2,1-2H3
InChIKeyCUWFDFBRCFONEL-UHFFFAOYSA-N
MW302.38 g/mol
LogP5.29
Rot. Bonds

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

4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene (PubChem CID 12015587) has the molecular formula C10H10F4S3 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene.

Molecular Properties

Compound Name4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene
PubChem CID12015587
Molecular FormulaC10H10F4S3
Molecular Weight302.38 g/mol
Exact Mass301.99
IUPAC Name4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene
SMILESCC1=C(C)CC2(SC1)SSC(C(F)(F)F)=C2F
InChIInChI=1S/C10H10F4S3/c1-5-3-9(15-4-6(5)2)7(11)8(16-17-9)10(12,13)14/h3-4H2,1-2H3
InChIKeyCUWFDFBRCFONEL-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.38
LogP ≤ 55.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene?
The IUPAC name of 4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene (CID 12015587) is 4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene.
What is the SMILES notation for 4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene?
The canonical SMILES for 4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene is CC1=C(C)CC2(SC1)SSC(C(F)(F)F)=C2F.
What is the InChIKey of 4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene?
The InChIKey is CUWFDFBRCFONEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4S3/c1-5-3-9(15-4-6(5)2)7(11)8(16-17-9)10(12,13)14/h3-4H2,1-2H3.
What are the key properties of 4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene?
4-fluoro-7,8-dimethyl-3-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene has a molecular weight of 302.38 g/mol, XLogP of 5.29, 0 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-(trifluoromethyl)-1,2,10-trithiaspiro[4.5]deca-3,7-diene is sourced from PubChem (CID 12015587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).