1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone

C15H18F3NO2S — CID 175697222

IUPAC1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone
SMILESCC1CC2(CC(C)N1C(=O)C(F)(F)F)OCCc1ccsc12
InChIInChI=1S/C15H18F3NO2S/c1-9-7-14(12-11(3-5-21-14)4-6-22-12)8-10(2)19(9)13(20)15(16,17)18/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyGEKMBFAKUMGINL-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.48
Rot. Bonds

About 1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone

1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone (PubChem CID 175697222) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone
PubChem CID175697222
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone
SMILESCC1CC2(CC(C)N1C(=O)C(F)(F)F)OCCc1ccsc12
InChIInChI=1S/C15H18F3NO2S/c1-9-7-14(12-11(3-5-21-14)4-6-22-12)8-10(2)19(9)13(20)15(16,17)18/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyGEKMBFAKUMGINL-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone (CID 175697222) is 1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone is CC1CC2(CC(C)N1C(=O)C(F)(F)F)OCCc1ccsc12.
What is the InChIKey of 1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone?
The InChIKey is GEKMBFAKUMGINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c1-9-7-14(12-11(3-5-21-14)4-6-22-12)8-10(2)19(9)13(20)15(16,17)18/h4,6,9-10H,3,5,7-8H2,1-2H3.
What are the key properties of 1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone?
1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone has a molecular weight of 333.38 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 175697222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).