3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine

C13H25NO2S — CID 102903017

IUPAC3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine
SMILESCC(CCN)S(=O)CC1CCC2(CCCC2)O1
InChIInChI=1S/C13H25NO2S/c1-11(5-9-14)17(15)10-12-4-8-13(16-12)6-2-3-7-13/h11-12H,2-10,14H2,1H3
InChIKeyUXNQJRDZUPTYJD-UHFFFAOYSA-N
MW259.41 g/mol
LogP1.96
Rot. Bonds5

About 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine

3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine (PubChem CID 102903017) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine.

Molecular Properties

Compound Name3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine
PubChem CID102903017
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine
SMILESCC(CCN)S(=O)CC1CCC2(CCCC2)O1
InChIInChI=1S/C13H25NO2S/c1-11(5-9-14)17(15)10-12-4-8-13(16-12)6-2-3-7-13/h11-12H,2-10,14H2,1H3
InChIKeyUXNQJRDZUPTYJD-UHFFFAOYSA-N
XLogP1.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propan-1-amine
CID 102902989
3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid
CID 102899718
3-[(5-methyloxolan-2-yl)methylsulfinyl]butan-1-amine
CID 103143176
3-(cyclohexylmethylsulfinyl)butan-1-amine
CID 81195369
1-oxaspiro[4.7]dodecan-2-ylmethanamine
CID 130583709
N'-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethane-1,2-diamine
CID 102897171
2-(3-chloro-4-methylpentyl)-1-oxaspiro[4.4]nonane
CID 102899905
2-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)propan-1-amine
CID 102903038
5-methyl-1-(1-oxaspiro[4.4]nonan-2-yl)hexan-3-amine
CID 102899087
3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid
CID 102899699
2-methyl-4-(1-oxaspiro[4.5]decan-2-yl)butan-1-ol
CID 102901406
N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclopropyl]ethyl]propan-1-amine
CID 106797949

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine?
The IUPAC name of 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine (CID 102903017) is 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine.
What is the SMILES notation for 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine?
The canonical SMILES for 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine is CC(CCN)S(=O)CC1CCC2(CCCC2)O1.
What is the InChIKey of 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine?
The InChIKey is UXNQJRDZUPTYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-11(5-9-14)17(15)10-12-4-8-13(16-12)6-2-3-7-13/h11-12H,2-10,14H2,1H3.
What are the key properties of 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine?
3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine has a molecular weight of 259.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butan-1-amine is sourced from PubChem (CID 102903017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).