2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride

C12H29ClN2O2S2 — CID 54600675

IUPAC2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CCSS(=O)(=O)CCN(CC)CC.Cl
InChIInChI=1S/C12H28N2O2S2.ClH/c1-5-13(6-2)9-11-17-18(15,16)12-10-14(7-3)8-4;/h5-12H2,1-4H3;1H
InChIKeyHVKRVKLQNWPJQY-UHFFFAOYSA-N
MW332.96 g/mol
LogP2.15
Rot. Bonds11

About 2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride

2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride (PubChem CID 54600675) has the molecular formula C12H29ClN2O2S2 and a molecular weight of 332.96 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride
PubChem CID54600675
Molecular FormulaC12H29ClN2O2S2
Molecular Weight332.96 g/mol
Exact Mass332.14
IUPAC Name2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CCSS(=O)(=O)CCN(CC)CC.Cl
InChIInChI=1S/C12H28N2O2S2.ClH/c1-5-13(6-2)9-11-17-18(15,16)12-10-14(7-3)8-4;/h5-12H2,1-4H3;1H
InChIKeyHVKRVKLQNWPJQY-UHFFFAOYSA-N
XLogP2.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.96
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride 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-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride?
The IUPAC name of 2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride (CID 54600675) is 2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride is CCN(CC)CCSS(=O)(=O)CCN(CC)CC.Cl.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride?
The InChIKey is HVKRVKLQNWPJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2S2.ClH/c1-5-13(6-2)9-11-17-18(15,16)12-10-14(7-3)8-4;/h5-12H2,1-4H3;1H.
What are the key properties of 2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride?
2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride has a molecular weight of 332.96 g/mol, XLogP of 2.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfonylsulfanyl]-N,N-diethylethanamine;hydrochloride is sourced from PubChem (CID 54600675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).