7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane

C17H26N2S — CID 170584124

IUPAC7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane
SMILESc1ccc(SCCCCN2CCC3(CC2)CNC3)cc1
InChIInChI=1S/C17H26N2S/c1-2-6-16(7-3-1)20-13-5-4-10-19-11-8-17(9-12-19)14-18-15-17/h1-3,6-7,18H,4-5,8-15H2
InChIKeyXMGYSODTCBASOB-UHFFFAOYSA-N
MW290.48 g/mol
LogP3.24
Rot. Bonds6

About 7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane

7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane (PubChem CID 170584124) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane
PubChem CID170584124
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane
SMILESc1ccc(SCCCCN2CCC3(CC2)CNC3)cc1
InChIInChI=1S/C17H26N2S/c1-2-6-16(7-3-1)20-13-5-4-10-19-11-8-17(9-12-19)14-18-15-17/h1-3,6-7,18H,4-5,8-15H2
InChIKeyXMGYSODTCBASOB-UHFFFAOYSA-N
XLogP3.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane (CID 170584124) is 7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane is c1ccc(SCCCCN2CCC3(CC2)CNC3)cc1.
What is the InChIKey of 7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane?
The InChIKey is XMGYSODTCBASOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-2-6-16(7-3-1)20-13-5-4-10-19-11-8-17(9-12-19)14-18-15-17/h1-3,6-7,18H,4-5,8-15H2.
What are the key properties of 7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane?
7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane has a molecular weight of 290.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 170584124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).