1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide

C21H23F2NO2S — CID 10971209

IUPAC1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)c2ccccc2CCC12CCN(CCc1ccc(F)cc1F)CC2
InChIInChI=1S/C21H23F2NO2S/c22-18-6-5-16(19(23)15-18)8-12-24-13-10-21(11-14-24)9-7-17-3-1-2-4-20(17)27(21,25)26/h1-6,15H,7-14H2
InChIKeyMWKPULBVVRSUJC-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.76
Rot. Bonds3

About 1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide

1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide (PubChem CID 10971209) has the molecular formula C21H23F2NO2S and a molecular weight of 391.48 g/mol. Its IUPAC name is 1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide
PubChem CID10971209
Molecular FormulaC21H23F2NO2S
Molecular Weight391.48 g/mol
Exact Mass391.14
IUPAC Name1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)c2ccccc2CCC12CCN(CCc1ccc(F)cc1F)CC2
InChIInChI=1S/C21H23F2NO2S/c22-18-6-5-16(19(23)15-18)8-12-24-13-10-21(11-14-24)9-7-17-3-1-2-4-20(17)27(21,25)26/h1-6,15H,7-14H2
InChIKeyMWKPULBVVRSUJC-UHFFFAOYSA-N
XLogP3.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide?
The IUPAC name of 1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide (CID 10971209) is 1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide.
What is the SMILES notation for 1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide?
The canonical SMILES for 1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide is O=S1(=O)c2ccccc2CCC12CCN(CCc1ccc(F)cc1F)CC2.
What is the InChIKey of 1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide?
The InChIKey is MWKPULBVVRSUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO2S/c22-18-6-5-16(19(23)15-18)8-12-24-13-10-21(11-14-24)9-7-17-3-1-2-4-20(17)27(21,25)26/h1-6,15H,7-14H2.
What are the key properties of 1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide?
1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide has a molecular weight of 391.48 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2,4-difluorophenyl)ethyl]spiro[3,4-dihydrothiochromene-2,4'-piperidine] 1,1-dioxide is sourced from PubChem (CID 10971209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).