2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane

C16H22FNOS — CID 171543408

IUPAC2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane
SMILESFc1ccc(SCCCCN2CC3(CCOC3)C2)cc1
InChIInChI=1S/C16H22FNOS/c17-14-3-5-15(6-4-14)20-10-2-1-8-18-11-16(12-18)7-9-19-13-16/h3-6H,1-2,7-13H2
InChIKeyURSYZDYJHPQFEN-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.42
Rot. Bonds6

About 2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane

2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane (PubChem CID 171543408) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane
PubChem CID171543408
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane
SMILESFc1ccc(SCCCCN2CC3(CCOC3)C2)cc1
InChIInChI=1S/C16H22FNOS/c17-14-3-5-15(6-4-14)20-10-2-1-8-18-11-16(12-18)7-9-19-13-16/h3-6H,1-2,7-13H2
InChIKeyURSYZDYJHPQFEN-UHFFFAOYSA-N
XLogP3.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-fluorophenyl)sulfanylbutyl]-5-azaspiro[2.3]hexane
CID 171542536
3-[3-(4-fluorophenyl)sulfanylpropyl]-3-azabicyclo[3.2.2]nonane
CID 97356324
3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine
CID 171543371
4-(4-phenylsulfanylbutyl)morpholine
CID 2993740
4-[4-(4-methylphenyl)sulfanylbutyl]morpholine chloride
CID 53351645
2-propyl-6-oxa-2-azaspiro[3.4]octane;tungsten
CID 176924964
ethane;2-propyl-6-oxa-2-azaspiro[3.4]octane
CID 171514883
1,2,3,4,5-pentafluoro-6-[4-(4-fluorophenyl)sulfanylbutyl]benzene
CID 163297689
7-(4-phenylsulfanylbutyl)-2,7-diazaspiro[3.5]nonane
CID 170584124
5-(4-fluorophenyl)sulfanylpentan-1-ol
CID 62228825
1-[2-(4-fluorophenyl)sulfanylethyl]-4-methylpiperidin-4-ol
CID 80707257
[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanamine
CID 68576679

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane (CID 171543408) is 2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane is Fc1ccc(SCCCCN2CC3(CCOC3)C2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane?
The InChIKey is URSYZDYJHPQFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c17-14-3-5-15(6-4-14)20-10-2-1-8-18-11-16(12-18)7-9-19-13-16/h3-6H,1-2,7-13H2.
What are the key properties of 2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane?
2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane has a molecular weight of 295.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)sulfanylbutyl]-6-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 171543408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).