spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid

C13H16F3NO3S — CID 131871963

IUPACspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2c(s1)C1(CCNCC1)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
LogP2.53
Rot. Bonds

About spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid

spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 131871963) 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'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namespiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID131871963
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Namespiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc2c(s1)C1(CCNCC1)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
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid (CID 131871963) is spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc2c(s1)C1(CCNCC1)OCC2.
What is the InChIKey of spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid?
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'-piperidine];2,2,2-trifluoroacetic acid?
spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 323.34 g/mol, XLogP of 2.53, 0 rotatable bonds, 2 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'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131871963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).