1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine]

C22H31NO2S — CID 57397054

IUPAC1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESc1cc2c(cc1OC1CCSCC1)CCC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C22H31NO2S/c1-2-18(3-1)23-12-10-22(11-13-23)9-6-17-16-20(4-5-21(17)25-22)24-19-7-14-26-15-8-19/h4-5,16,18-19H,1-3,6-15H2
InChIKeyXXNVFNZAABJZOL-UHFFFAOYSA-N
MW373.56 g/mol
LogP4.67
Rot. Bonds3

About 1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine]

1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 57397054) has the molecular formula C22H31NO2S and a molecular weight of 373.56 g/mol. Its IUPAC name is 1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID57397054
Molecular FormulaC22H31NO2S
Molecular Weight373.56 g/mol
Exact Mass373.21
IUPAC Name1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESc1cc2c(cc1OC1CCSCC1)CCC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C22H31NO2S/c1-2-18(3-1)23-12-10-22(11-13-23)9-6-17-16-20(4-5-21(17)25-22)24-19-7-14-26-15-8-19/h4-5,16,18-19H,1-3,6-15H2
InChIKeyXXNVFNZAABJZOL-UHFFFAOYSA-N
XLogP4.67
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 57397054) is 1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine] is c1cc2c(cc1OC1CCSCC1)CCC1(CCN(C3CCC3)CC1)O2.
What is the InChIKey of 1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is XXNVFNZAABJZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2S/c1-2-18(3-1)23-12-10-22(11-13-23)9-6-17-16-20(4-5-21(17)25-22)24-19-7-14-26-15-8-19/h4-5,16,18-19H,1-3,6-15H2.
What are the key properties of 1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 373.56 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclobutyl-6-(thian-4-yloxy)spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 57397054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).