3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol

C18H25F2NO2S — CID 169138507

IUPAC3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol
SMILESC[C@H]1C[C@@]2(CCN1C1CC(O)C1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C18H25F2NO2S/c1-11-10-18(3-4-21(11)13-7-14(22)8-13)17-12(2-5-23-18)6-15(24-17)9-16(19)20/h6,11,13-14,16,22H,2-5,7-10H2,1H3/t11-,13?,14?,18+/m0/s1
InChIKeyRYBXATCPSGAMIK-HKSNIRPXSA-N
MW357.47 g/mol
LogP3.33
Rot. Bonds3

About 3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol

3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol (PubChem CID 169138507) has the molecular formula C18H25F2NO2S and a molecular weight of 357.47 g/mol. Its IUPAC name is 3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol
PubChem CID169138507
Molecular FormulaC18H25F2NO2S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Name3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol
SMILESC[C@H]1C[C@@]2(CCN1C1CC(O)C1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C18H25F2NO2S/c1-11-10-18(3-4-21(11)13-7-14(22)8-13)17-12(2-5-23-18)6-15(24-17)9-16(19)20/h6,11,13-14,16,22H,2-5,7-10H2,1H3/t11-,13?,14?,18+/m0/s1
InChIKeyRYBXATCPSGAMIK-HKSNIRPXSA-N
XLogP3.33
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol?
The IUPAC name of 3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol (CID 169138507) is 3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol is C[C@H]1C[C@@]2(CCN1C1CC(O)C1)OCCc1cc(CC(F)F)sc12.
What is the InChIKey of 3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol?
The InChIKey is RYBXATCPSGAMIK-HKSNIRPXSA-N. The full InChI is InChI=1S/C18H25F2NO2S/c1-11-10-18(3-4-21(11)13-7-14(22)8-13)17-12(2-5-23-18)6-15(24-17)9-16(19)20/h6,11,13-14,16,22H,2-5,7-10H2,1H3/t11-,13?,14?,18+/m0/s1.
What are the key properties of 3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol?
3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol has a molecular weight of 357.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclobutan-1-ol is sourced from PubChem (CID 169138507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).