4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide

C22H31NO4S — CID 56835088

IUPAC4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide
SMILESO=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIInChI=1S/C22H31NO4S/c24-28(25)14-7-19(8-15-28)26-20-4-5-21-17(16-20)6-9-22(27-21)10-12-23(13-11-22)18-2-1-3-18/h4-5,16,18-19H,1-3,6-15H2
InChIKeyOZMRAMSUYZLMIG-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.35
Rot. Bonds3

About 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide

4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide (PubChem CID 56835088) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide.

Molecular Properties

Compound Name4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide
PubChem CID56835088
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC Name4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide
SMILESO=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIInChI=1S/C22H31NO4S/c24-28(25)14-7-19(8-15-28)26-20-4-5-21-17(16-20)6-9-22(27-21)10-12-23(13-11-22)18-2-1-3-18/h4-5,16,18-19H,1-3,6-15H2
InChIKeyOZMRAMSUYZLMIG-UHFFFAOYSA-N
XLogP3.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide?
The IUPAC name of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide (CID 56835088) is 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide.
What is the SMILES notation for 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide?
The canonical SMILES for 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide is O=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1.
What is the InChIKey of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide?
The InChIKey is OZMRAMSUYZLMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4S/c24-28(25)14-7-19(8-15-28)26-20-4-5-21-17(16-20)6-9-22(27-21)10-12-23(13-11-22)18-2-1-3-18/h4-5,16,18-19H,1-3,6-15H2.
What are the key properties of 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide?
4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide has a molecular weight of 405.56 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiane 1,1-dioxide is sourced from PubChem (CID 56835088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).