1-[butyl-[3-(sulfinatoamino)propyl]amino]butane

C11H25N2O2S- — CID 57157452

IUPAC1-[butyl-[3-(sulfinatoamino)propyl]amino]butane
SMILESCCCCN(CCCC)CCCNS(=O)[O-]
InChIInChI=1S/C11H26N2O2S/c1-3-5-9-13(10-6-4-2)11-7-8-12-16(14)15/h12H,3-11H2,1-2H3,(H,14,15)/p-1
InChIKeyKFRFGTTYTJDWHF-UHFFFAOYSA-M
MW249.40 g/mol
LogP1.66
Rot. Bonds11

About 1-[butyl-[3-(sulfinatoamino)propyl]amino]butane

1-[butyl-[3-(sulfinatoamino)propyl]amino]butane (PubChem CID 57157452) has the molecular formula C11H25N2O2S- and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-[butyl-[3-(sulfinatoamino)propyl]amino]butane.

Molecular Properties

Compound Name1-[butyl-[3-(sulfinatoamino)propyl]amino]butane
PubChem CID57157452
Molecular FormulaC11H25N2O2S-
Molecular Weight249.40 g/mol
Exact Mass249.16
IUPAC Name1-[butyl-[3-(sulfinatoamino)propyl]amino]butane
SMILESCCCCN(CCCC)CCCNS(=O)[O-]
InChIInChI=1S/C11H26N2O2S/c1-3-5-9-13(10-6-4-2)11-7-8-12-16(14)15/h12H,3-11H2,1-2H3,(H,14,15)/p-1
InChIKeyKFRFGTTYTJDWHF-UHFFFAOYSA-M
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[butyl-[3-(sulfinatoamino)propyl]amino]butane 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

N-[3-(dimethylamino)propylsulfamoyl]-N',N'-dimethylpropane-1,3-diamine
CID 53316867
N-[3-(diethylamino)propylsulfamoyl]-N',N'-diethylpropane-1,3-diamine
CID 53320822
1-(3-Aminopropylamino)-4-[3-(sulfamoylamino)propylamino]butane
CID 87739643
Tributylammoniumsulfit
CID 15797024
1-(Diethylsulfamoylamino)butane
CID 86256197
1-(Dimethylamino)-3-(dimethylsulfamoylamino)propane
CID 3519490
1-(Sulfinatoamino)-3-(trimethylazaniumyl)propane
CID 22328326
N-[3-(dibutylamino)propyl]methanesulfonamide
CID 23573808
1-[Ethylsulfamoyl(propyl)amino]propane
CID 43247503
1-[Propyl-[2-(sulfinatoamino)ethyl]amino]propane
CID 56999194
1-(Dimethylamino)-3-(sulfinatoamino)propane
CID 57044432
1-(Dipropylamino)-3-(sulfinatoamino)propane
CID 57058681

Frequently Asked Questions

What is the IUPAC name of 1-[butyl-[3-(sulfinatoamino)propyl]amino]butane?
The IUPAC name of 1-[butyl-[3-(sulfinatoamino)propyl]amino]butane (CID 57157452) is 1-[butyl-[3-(sulfinatoamino)propyl]amino]butane.
What is the SMILES notation for 1-[butyl-[3-(sulfinatoamino)propyl]amino]butane?
The canonical SMILES for 1-[butyl-[3-(sulfinatoamino)propyl]amino]butane is CCCCN(CCCC)CCCNS(=O)[O-].
What is the InChIKey of 1-[butyl-[3-(sulfinatoamino)propyl]amino]butane?
The InChIKey is KFRFGTTYTJDWHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H26N2O2S/c1-3-5-9-13(10-6-4-2)11-7-8-12-16(14)15/h12H,3-11H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 1-[butyl-[3-(sulfinatoamino)propyl]amino]butane?
1-[butyl-[3-(sulfinatoamino)propyl]amino]butane has a molecular weight of 249.40 g/mol, XLogP of 1.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl-[3-(sulfinatoamino)propyl]amino]butane is sourced from PubChem (CID 57157452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).