5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline

C15H20FNOS — CID 102898380

IUPAC5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline
SMILESNc1cc(F)ccc1SCC1CCC2(CCCC2)O1
InChIInChI=1S/C15H20FNOS/c16-11-3-4-14(13(17)9-11)19-10-12-5-8-15(18-12)6-1-2-7-15/h3-4,9,12H,1-2,5-8,10,17H2
InChIKeyIEJSORHLJAXUIU-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.99
Rot. Bonds3

About 5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline

5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline (PubChem CID 102898380) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline
PubChem CID102898380
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline
SMILESNc1cc(F)ccc1SCC1CCC2(CCCC2)O1
InChIInChI=1S/C15H20FNOS/c16-11-3-4-14(13(17)9-11)19-10-12-5-8-15(18-12)6-1-2-7-15/h3-4,9,12H,1-2,5-8,10,17H2
InChIKeyIEJSORHLJAXUIU-UHFFFAOYSA-N
XLogP3.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
CID 102898429
3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
CID 102898379
2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline
CID 43303936
5-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896169
4-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896120
4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896119
1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine
CID 102901168
2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid
CID 102896253
2-[(4-fluoro-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901535
2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896790
N-[(2,4-difluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102897175
[5-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]methanol
CID 107698517

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline (CID 102898380) is 5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline is Nc1cc(F)ccc1SCC1CCC2(CCCC2)O1.
What is the InChIKey of 5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline?
The InChIKey is IEJSORHLJAXUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNOS/c16-11-3-4-14(13(17)9-11)19-10-12-5-8-15(18-12)6-1-2-7-15/h3-4,9,12H,1-2,5-8,10,17H2.
What are the key properties of 5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline?
5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline has a molecular weight of 281.40 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 102898380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).