ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C24H42F3NOS — CID 169139166

IUPACethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC=C(C)N1CC[C@]2(C[C@@H]1C)OCCc1cc(C(F)(F)C(C)F)sc12.CC.CC.CC
InChIInChI=1S/C18H24F3NOS.3C2H6/c1-11(2)22-7-6-17(10-12(22)3)16-14(5-8-23-17)9-15(24-16)18(20,21)13(4)19;3*1-2/h9,12-13H,1,5-8,10H2,2-4H3;3*1-2H3/t12-,13?,17+;;;/m0.../s1
InChIKeyXKWHYKLRXUZYQO-NFKXVQCYSA-N
MW449.67 g/mol
LogP8.06
Rot. Bonds3

About ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169139166) has the molecular formula C24H42F3NOS and a molecular weight of 449.67 g/mol. Its IUPAC name is ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Nameethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169139166
Molecular FormulaC24H42F3NOS
Molecular Weight449.67 g/mol
Exact Mass449.29
IUPAC Nameethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC=C(C)N1CC[C@]2(C[C@@H]1C)OCCc1cc(C(F)(F)C(C)F)sc12.CC.CC.CC
InChIInChI=1S/C18H24F3NOS.3C2H6/c1-11(2)22-7-6-17(10-12(22)3)16-14(5-8-23-17)9-15(24-16)18(20,21)13(4)19;3*1-2/h9,12-13H,1,5-8,10H2,2-4H3;3*1-2H3/t12-,13?,17+;;;/m0.../s1
InChIKeyXKWHYKLRXUZYQO-NFKXVQCYSA-N
XLogP8.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.67
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169139166) is ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is C=C(C)N1CC[C@]2(C[C@@H]1C)OCCc1cc(C(F)(F)C(C)F)sc12.CC.CC.CC.
What is the InChIKey of ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is XKWHYKLRXUZYQO-NFKXVQCYSA-N. The full InChI is InChI=1S/C18H24F3NOS.3C2H6/c1-11(2)22-7-6-17(10-12(22)3)16-14(5-8-23-17)9-15(24-16)18(20,21)13(4)19;3*1-2/h9,12-13H,1,5-8,10H2,2-4H3;3*1-2H3/t12-,13?,17+;;;/m0.../s1.
What are the key properties of ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 449.67 g/mol, XLogP of 8.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169139166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).