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

C23H33NO4S — CID 56835087

IUPAC4-[(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(COc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIInChI=1S/C23H33NO4S/c25-29(26)14-7-18(8-15-29)17-27-21-4-5-22-19(16-21)6-9-23(28-22)10-12-24(13-11-23)20-2-1-3-20/h4-5,16,18,20H,1-3,6-15,17H2
InChIKeyBITWXVYTBYRISR-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.60
Rot. Bonds4

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

4-[(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide (PubChem CID 56835087) has the molecular formula C23H33NO4S and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-[(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide
PubChem CID56835087
Molecular FormulaC23H33NO4S
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name4-[(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(COc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIInChI=1S/C23H33NO4S/c25-29(26)14-7-18(8-15-29)17-27-21-4-5-22-19(16-21)6-9-23(28-22)10-12-24(13-11-23)20-2-1-3-20/h4-5,16,18,20H,1-3,6-15,17H2
InChIKeyBITWXVYTBYRISR-UHFFFAOYSA-N
XLogP3.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.60
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)oxymethyl]thiane 1,1-dioxide?
The IUPAC name of 4-[(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide (CID 56835087) is 4-[(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide is O=S1(=O)CCC(COc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1.
What is the InChIKey of 4-[(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide?
The InChIKey is BITWXVYTBYRISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4S/c25-29(26)14-7-18(8-15-29)17-27-21-4-5-22-19(16-21)6-9-23(28-22)10-12-24(13-11-23)20-2-1-3-20/h4-5,16,18,20H,1-3,6-15,17H2.
What are the key properties of 4-[(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide?
4-[(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxymethyl]thiane 1,1-dioxide has a molecular weight of 419.59 g/mol, XLogP of 3.60, 4 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)oxymethyl]thiane 1,1-dioxide is sourced from PubChem (CID 56835087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).