2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine

C9H21NO3S2 — CID 63660817

IUPAC2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine
SMILESCCOC(CN)CCSCCS(C)(=O)=O
InChIInChI=1S/C9H21NO3S2/c1-3-13-9(8-10)4-5-14-6-7-15(2,11)12/h9H,3-8,10H2,1-2H3
InChIKeyGUJZCMZOTQABGI-UHFFFAOYSA-N
MW255.40 g/mol
LogP0.52
Rot. Bonds9

About 2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine

2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine (PubChem CID 63660817) has the molecular formula C9H21NO3S2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine
PubChem CID63660817
Molecular FormulaC9H21NO3S2
Molecular Weight255.40 g/mol
Exact Mass255.10
IUPAC Name2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine
SMILESCCOC(CN)CCSCCS(C)(=O)=O
InChIInChI=1S/C9H21NO3S2/c1-3-13-9(8-10)4-5-14-6-7-15(2,11)12/h9H,3-8,10H2,1-2H3
InChIKeyGUJZCMZOTQABGI-UHFFFAOYSA-N
XLogP0.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine?
The IUPAC name of 2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine (CID 63660817) is 2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine.
What is the SMILES notation for 2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine?
The canonical SMILES for 2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine is CCOC(CN)CCSCCS(C)(=O)=O.
What is the InChIKey of 2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine?
The InChIKey is GUJZCMZOTQABGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S2/c1-3-13-9(8-10)4-5-14-6-7-15(2,11)12/h9H,3-8,10H2,1-2H3.
What are the key properties of 2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine?
2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine has a molecular weight of 255.40 g/mol, XLogP of 0.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(2-methylsulfonylethylsulfanyl)butan-1-amine is sourced from PubChem (CID 63660817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).