1-(4-methoxybutylsulfinyl)butan-2-amine

C9H21NO2S — CID 104651021

IUPAC1-(4-methoxybutylsulfinyl)butan-2-amine
SMILESCCC(N)CS(=O)CCCCOC
InChIInChI=1S/C9H21NO2S/c1-3-9(10)8-13(11)7-5-4-6-12-2/h9H,3-8,10H2,1-2H3
InChIKeyZTXMPVGQMCFHGB-UHFFFAOYSA-N
MW207.34 g/mol
LogP0.90
Rot. Bonds8

About 1-(4-methoxybutylsulfinyl)butan-2-amine

1-(4-methoxybutylsulfinyl)butan-2-amine (PubChem CID 104651021) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-(4-methoxybutylsulfinyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-methoxybutylsulfinyl)butan-2-amine
PubChem CID104651021
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Name1-(4-methoxybutylsulfinyl)butan-2-amine
SMILESCCC(N)CS(=O)CCCCOC
InChIInChI=1S/C9H21NO2S/c1-3-9(10)8-13(11)7-5-4-6-12-2/h9H,3-8,10H2,1-2H3
InChIKeyZTXMPVGQMCFHGB-UHFFFAOYSA-N
XLogP0.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 50.90
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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Related Compounds

1-[3-(2-methoxyethoxy)propylsulfinyl]butan-2-amine
CID 103416100
1-butylsulfinyl-3-methoxypropan-2-amine
CID 107508808
1-[2-(3-methylbutoxy)ethylsulfinyl]butan-2-amine
CID 81189513
2-(4-methoxybutylsulfinyl)ethanamine
CID 104650978
1-(3-pyrrolidin-1-ylpropylsulfinyl)butan-2-amine
CID 81189963
4-(2-aminobutylsulfinyl)-N-methylbutanamide
CID 81189749
1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine
CID 81188472
1-(3-methoxypropylsulfinyl)-N-propylpropan-2-amine
CID 64659989
1-methoxy-3-(3-methylbutylsulfinyl)propan-2-amine
CID 107760473
1-(2-propan-2-ylsulfonylethylsulfinyl)butan-2-amine
CID 106735786
1-(2-pyrrolidin-1-ylethylsulfinyl)butan-2-amine
CID 107914467
2-(3-methoxypropylsulfinyl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 64657827

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutylsulfinyl)butan-2-amine?
The IUPAC name of 1-(4-methoxybutylsulfinyl)butan-2-amine (CID 104651021) is 1-(4-methoxybutylsulfinyl)butan-2-amine.
What is the SMILES notation for 1-(4-methoxybutylsulfinyl)butan-2-amine?
The canonical SMILES for 1-(4-methoxybutylsulfinyl)butan-2-amine is CCC(N)CS(=O)CCCCOC.
What is the InChIKey of 1-(4-methoxybutylsulfinyl)butan-2-amine?
The InChIKey is ZTXMPVGQMCFHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S/c1-3-9(10)8-13(11)7-5-4-6-12-2/h9H,3-8,10H2,1-2H3.
What are the key properties of 1-(4-methoxybutylsulfinyl)butan-2-amine?
1-(4-methoxybutylsulfinyl)butan-2-amine has a molecular weight of 207.34 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutylsulfinyl)butan-2-amine is sourced from PubChem (CID 104651021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).