(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C13H16ClF2NO2S — CID 169138737

IUPAC(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(CCN1)OC[C@@](O)(C(F)F)c1cc(Cl)sc12
InChIInChI=1S/C13H16ClF2NO2S/c1-7-5-12(2-3-17-7)10-8(4-9(14)20-10)13(18,6-19-12)11(15)16/h4,7,11,17-18H,2-3,5-6H2,1H3/t7-,12+,13-/m0/s1
InChIKeyJIEKPPRPZZGHQV-YLJLNXRRSA-N
MW323.79 g/mol
LogP2.85
Rot. Bonds1

About (2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 169138737) has the molecular formula C13H16ClF2NO2S and a molecular weight of 323.79 g/mol. Its IUPAC name is (2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID169138737
Molecular FormulaC13H16ClF2NO2S
Molecular Weight323.79 g/mol
Exact Mass323.06
IUPAC Name(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(CCN1)OC[C@@](O)(C(F)F)c1cc(Cl)sc12
InChIInChI=1S/C13H16ClF2NO2S/c1-7-5-12(2-3-17-7)10-8(4-9(14)20-10)13(18,6-19-12)11(15)16/h4,7,11,17-18H,2-3,5-6H2,1H3/t7-,12+,13-/m0/s1
InChIKeyJIEKPPRPZZGHQV-YLJLNXRRSA-N
XLogP2.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 164725625
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Frequently Asked Questions

What is the IUPAC name of (2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 169138737) is (2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol is C[C@H]1C[C@@]2(CCN1)OC[C@@](O)(C(F)F)c1cc(Cl)sc12.
What is the InChIKey of (2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is JIEKPPRPZZGHQV-YLJLNXRRSA-N. The full InChI is InChI=1S/C13H16ClF2NO2S/c1-7-5-12(2-3-17-7)10-8(4-9(14)20-10)13(18,6-19-12)11(15)16/h4,7,11,17-18H,2-3,5-6H2,1H3/t7-,12+,13-/m0/s1.
What are the key properties of (2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 323.79 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4R,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 169138737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).