2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine

C12H28N2OS — CID 116504124

IUPAC2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
SMILESCCOCCN(CC)C(CN)CCSCC
InChIInChI=1S/C12H28N2OS/c1-4-14(8-9-15-5-2)12(11-13)7-10-16-6-3/h12H,4-11,13H2,1-3H3
InChIKeyQYDJKNJQSURSKH-UHFFFAOYSA-N
MW248.44 g/mol
LogP1.82
Rot. Bonds11

About 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine

2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine (PubChem CID 116504124) has the molecular formula C12H28N2OS and a molecular weight of 248.44 g/mol. Its IUPAC name is 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
PubChem CID116504124
Molecular FormulaC12H28N2OS
Molecular Weight248.44 g/mol
Exact Mass248.19
IUPAC Name2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
SMILESCCOCCN(CC)C(CN)CCSCC
InChIInChI=1S/C12H28N2OS/c1-4-14(8-9-15-5-2)12(11-13)7-10-16-6-3/h12H,4-11,13H2,1-3H3
InChIKeyQYDJKNJQSURSKH-UHFFFAOYSA-N
XLogP1.82
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine 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-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine?
The IUPAC name of 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine (CID 116504124) is 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine?
The canonical SMILES for 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine is CCOCCN(CC)C(CN)CCSCC.
What is the InChIKey of 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine?
The InChIKey is QYDJKNJQSURSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2OS/c1-4-14(8-9-15-5-2)12(11-13)7-10-16-6-3/h12H,4-11,13H2,1-3H3.
What are the key properties of 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine?
2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine has a molecular weight of 248.44 g/mol, XLogP of 1.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 116504124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).