spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate

C13H16F3NO3S — CID 67168946

IUPACspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1cc2c(s1)C1(CC[NH2+]CC1)OCC2
InChIInChI=1S/C11H15NOS.C2HF3O2/c1-7-13-11(3-5-12-6-4-11)10-9(1)2-8-14-10;3-2(4,5)1(6)7/h2,8,12H,1,3-7H2;(H,6,7)
InChIKeyHCNSVZAEDYDEFK-UHFFFAOYSA-N
MW323.34 g/mol
LogP0.17
Rot. Bonds

About spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate

spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate (PubChem CID 67168946) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate.

Molecular Properties

Compound Namespiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate
PubChem CID67168946
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Namespiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1cc2c(s1)C1(CC[NH2+]CC1)OCC2
InChIInChI=1S/C11H15NOS.C2HF3O2/c1-7-13-11(3-5-12-6-4-11)10-9(1)2-8-14-10;3-2(4,5)1(6)7/h2,8,12H,1,3-7H2;(H,6,7)
InChIKeyHCNSVZAEDYDEFK-UHFFFAOYSA-N
XLogP0.17
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Methoxy-6,7-dihydrospiro[piperidine-4,4-thieno[3,2-c]pyran
CID 25129868
6',7'-Dihydrospiro[piperidine-4,4'-thieno[3,2-c]pyran]
CID 53238518
4',5'-Dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]; trifluoroacetic acid
CID 131871963
2'-Chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-[7H]thieno[2,3-c]pyran]
CID 58268598
2-Fluorospiro(4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine)
CID 52951552
2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidin-1-ium]
CID 134954817
4',5'-Dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]
CID 52951549
Tert-butyl 2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 52951551
Tert-butyl 3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propanoate
CID 52951553
2,4,4-trifluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268546
2,4,4-trifluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
CID 67167944
2-Fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylic acid
CID 67168725

Frequently Asked Questions

What is the IUPAC name of spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate?
The IUPAC name of spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate (CID 67168946) is spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate.
What is the SMILES notation for spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate?
The canonical SMILES for spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1cc2c(s1)C1(CC[NH2+]CC1)OCC2.
What is the InChIKey of spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate?
The InChIKey is HCNSVZAEDYDEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS.C2HF3O2/c1-7-13-11(3-5-12-6-4-11)10-9(1)2-8-14-10;3-2(4,5)1(6)7/h2,8,12H,1,3-7H2;(H,6,7).
What are the key properties of spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate?
spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate has a molecular weight of 323.34 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium];2,2,2-trifluoroacetate is sourced from PubChem (CID 67168946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).