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

C15H17ClF3NO2S — CID 164725768

IUPAC1-[(2'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1CC2(C[C@H](C)N1C(=O)C(F)(F)F)OCCc1cc(Cl)sc12
InChIInChI=1S/C15H17ClF3NO2S/c1-8-6-14(7-9(2)20(8)13(21)15(17,18)19)12-10(3-4-22-14)5-11(16)23-12/h5,8-9H,3-4,6-7H2,1-2H3/t8-,9+,14?
InChIKeyQSQVRLUCPWCCJM-ZAXAGGATSA-N
MW367.82 g/mol
LogP4.13
Rot. Bonds

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

1-[(2'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (PubChem CID 164725768) has the molecular formula C15H17ClF3NO2S and a molecular weight of 367.82 g/mol. Its IUPAC name is 1-[(2'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
PubChem CID164725768
Molecular FormulaC15H17ClF3NO2S
Molecular Weight367.82 g/mol
Exact Mass367.06
IUPAC Name1-[(2'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1CC2(C[C@H](C)N1C(=O)C(F)(F)F)OCCc1cc(Cl)sc12
InChIInChI=1S/C15H17ClF3NO2S/c1-8-6-14(7-9(2)20(8)13(21)15(17,18)19)12-10(3-4-22-14)5-11(16)23-12/h5,8-9H,3-4,6-7H2,1-2H3/t8-,9+,14?
InChIKeyQSQVRLUCPWCCJM-ZAXAGGATSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2'R,6'S)-2-chloro-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'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone (CID 164725768) is 1-[(2'R,6'S)-2-chloro-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'R,6'S)-2-chloro-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'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is C[C@@H]1CC2(C[C@H](C)N1C(=O)C(F)(F)F)OCCc1cc(Cl)sc12.
What is the InChIKey of 1-[(2'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
The InChIKey is QSQVRLUCPWCCJM-ZAXAGGATSA-N. The full InChI is InChI=1S/C15H17ClF3NO2S/c1-8-6-14(7-9(2)20(8)13(21)15(17,18)19)12-10(3-4-22-14)5-11(16)23-12/h5,8-9H,3-4,6-7H2,1-2H3/t8-,9+,14?.
What are the key properties of 1-[(2'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone?
1-[(2'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone has a molecular weight of 367.82 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'R,6'S)-2-chloro-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164725768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).