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

C21H29NO4S — CID 57393572

IUPAC3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)C1
InChIInChI=1S/C21H29NO4S/c23-27(24)13-7-19(15-27)25-18-4-5-20-16(14-18)6-8-21(26-20)9-11-22(12-10-21)17-2-1-3-17/h4-5,14,17,19H,1-3,6-13,15H2
InChIKeyKYWSIAIGNRFJIT-UHFFFAOYSA-N
MW391.53 g/mol
LogP2.96
Rot. Bonds3

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

3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide (PubChem CID 57393572) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide
PubChem CID57393572
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)C1
InChIInChI=1S/C21H29NO4S/c23-27(24)13-7-19(15-27)25-18-4-5-20-16(14-18)6-8-21(26-20)9-11-22(12-10-21)17-2-1-3-17/h4-5,14,17,19H,1-3,6-13,15H2
InChIKeyKYWSIAIGNRFJIT-UHFFFAOYSA-N
XLogP2.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide?
The IUPAC name of 3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide (CID 57393572) is 3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide.
What is the SMILES notation for 3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide?
The canonical SMILES for 3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide is O=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)C1.
What is the InChIKey of 3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide?
The InChIKey is KYWSIAIGNRFJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c23-27(24)13-7-19(15-27)25-18-4-5-20-16(14-18)6-8-21(26-20)9-11-22(12-10-21)17-2-1-3-17/h4-5,14,17,19H,1-3,6-13,15H2.
What are the key properties of 3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide?
3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide has a molecular weight of 391.53 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1'-cyclobutylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl)oxythiolane 1,1-dioxide is sourced from PubChem (CID 57393572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).