5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline

C15H20BrNO2S — CID 102902925

IUPAC5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline
SMILESNc1cc(Br)ccc1S(=O)CC1CCC2(CCCC2)O1
InChIInChI=1S/C15H20BrNO2S/c16-11-3-4-14(13(17)9-11)20(18)10-12-5-8-15(19-12)6-1-2-7-15/h3-4,9,12H,1-2,5-8,10,17H2
InChIKeyCLZUFASDWVGZIQ-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.63
Rot. Bonds3

About 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline

5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline (PubChem CID 102902925) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline
PubChem CID102902925
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline
SMILESNc1cc(Br)ccc1S(=O)CC1CCC2(CCCC2)O1
InChIInChI=1S/C15H20BrNO2S/c16-11-3-4-14(13(17)9-11)20(18)10-12-5-8-15(19-12)6-1-2-7-15/h3-4,9,12H,1-2,5-8,10,17H2
InChIKeyCLZUFASDWVGZIQ-UHFFFAOYSA-N
XLogP3.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline
CID 102903034
5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline
CID 81185800
5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline
CID 116525458
5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline
CID 81185212
2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 107284220
2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline
CID 116523298
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile
CID 102898035
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde
CID 102898194
3-(2-amino-4-bromophenyl)sulfinylpropanamide
CID 81186076
4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896799
5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896854

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline?
The IUPAC name of 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline (CID 102902925) is 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline.
What is the SMILES notation for 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline?
The canonical SMILES for 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline is Nc1cc(Br)ccc1S(=O)CC1CCC2(CCCC2)O1.
What is the InChIKey of 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline?
The InChIKey is CLZUFASDWVGZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c16-11-3-4-14(13(17)9-11)20(18)10-12-5-8-15(19-12)6-1-2-7-15/h3-4,9,12H,1-2,5-8,10,17H2.
What are the key properties of 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline?
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline has a molecular weight of 358.30 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline is sourced from PubChem (CID 102902925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).