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

C20H29NO2S — CID 57400497

IUPAC1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCSCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C20H29NO2S/c1-24-14-13-22-18-5-6-19-16(15-18)7-8-20(23-19)9-11-21(12-10-20)17-3-2-4-17/h5-6,15,17H,2-4,7-14H2,1H3
InChIKeyHJQQVXFJMGDFGZ-UHFFFAOYSA-N
MW347.52 g/mol
LogP4.14
Rot. Bonds5

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

1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 57400497) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID57400497
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCSCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C20H29NO2S/c1-24-14-13-22-18-5-6-19-16(15-18)7-8-20(23-19)9-11-21(12-10-20)17-3-2-4-17/h5-6,15,17H,2-4,7-14H2,1H3
InChIKeyHJQQVXFJMGDFGZ-UHFFFAOYSA-N
XLogP4.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 57400497) is 1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine] is CSCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2.
What is the InChIKey of 1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is HJQQVXFJMGDFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-24-14-13-22-18-5-6-19-16(15-18)7-8-20(23-19)9-11-21(12-10-20)17-3-2-4-17/h5-6,15,17H,2-4,7-14H2,1H3.
What are the key properties of 1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 347.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclobutyl-6-(2-methylsulfanylethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 57400497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).