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

C21H31NO2S — CID 57398827

IUPAC1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCSCCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C21H31NO2S/c1-25-15-3-14-23-19-6-7-20-17(16-19)8-9-21(24-20)10-12-22(13-11-21)18-4-2-5-18/h6-7,16,18H,2-5,8-15H2,1H3
InChIKeyUKAHUAMAUQOKOD-UHFFFAOYSA-N
MW361.55 g/mol
LogP4.53
Rot. Bonds6

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

1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 57398827) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is 1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID57398827
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC Name1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCSCCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C21H31NO2S/c1-25-15-3-14-23-19-6-7-20-17(16-19)8-9-21(24-20)10-12-22(13-11-21)18-4-2-5-18/h6-7,16,18H,2-5,8-15H2,1H3
InChIKeyUKAHUAMAUQOKOD-UHFFFAOYSA-N
XLogP4.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 54.53
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-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 57398827) is 1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine] is CSCCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2.
What is the InChIKey of 1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is UKAHUAMAUQOKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-25-15-3-14-23-19-6-7-20-17(16-19)8-9-21(24-20)10-12-22(13-11-21)18-4-2-5-18/h6-7,16,18H,2-5,8-15H2,1H3.
What are the key properties of 1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 361.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclobutyl-6-(3-methylsulfanylpropoxy)spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 57398827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).