(2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C14H14F3NOS — CID 169137660

IUPAC(2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC#C[C@@H]1CC2(CCN1)OCCc1cc(C(F)(F)F)sc12
InChIInChI=1S/C14H14F3NOS/c1-2-10-8-13(4-5-18-10)12-9(3-6-19-13)7-11(20-12)14(15,16)17/h1,7,10,18H,3-6,8H2/t10-,13?/m1/s1
InChIKeyXYRCDKUDSQRNGU-VUUHIHSGSA-N
MW301.33 g/mol
LogP2.92
Rot. Bonds

About (2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

(2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169137660) has the molecular formula C14H14F3NOS and a molecular weight of 301.33 g/mol. Its IUPAC name is (2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169137660
Molecular FormulaC14H14F3NOS
Molecular Weight301.33 g/mol
Exact Mass301.07
IUPAC Name(2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC#C[C@@H]1CC2(CCN1)OCCc1cc(C(F)(F)F)sc12
InChIInChI=1S/C14H14F3NOS/c1-2-10-8-13(4-5-18-10)12-9(3-6-19-13)7-11(20-12)14(15,16)17/h1,7,10,18H,3-6,8H2/t10-,13?/m1/s1
InChIKeyXYRCDKUDSQRNGU-VUUHIHSGSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169137660) is (2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is C#C[C@@H]1CC2(CCN1)OCCc1cc(C(F)(F)F)sc12.
What is the InChIKey of (2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is XYRCDKUDSQRNGU-VUUHIHSGSA-N. The full InChI is InChI=1S/C14H14F3NOS/c1-2-10-8-13(4-5-18-10)12-9(3-6-19-13)7-11(20-12)14(15,16)17/h1,7,10,18H,3-6,8H2/t10-,13?/m1/s1.
What are the key properties of (2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 301.33 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-2'-ethynyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169137660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).