diethyl(2-sulfanylethyl)azanium chloride

C6H16ClNS — CID 517352

IUPACdiethyl(2-sulfanylethyl)azanium chloride
SMILESCC[NH+](CC)CCS.[Cl-]
InChIInChI=1S/C6H15NS.ClH/c1-3-7(4-2)5-6-8;/h8H,3-6H2,1-2H3;1H
InChIKeyQAXLTZBBDSDRPW-UHFFFAOYSA-N
MW169.72 g/mol
LogP-3.16
Rot. Bonds4

About diethyl(2-sulfanylethyl)azanium chloride

diethyl(2-sulfanylethyl)azanium chloride (PubChem CID 517352) has the molecular formula C6H16ClNS and a molecular weight of 169.72 g/mol. Its IUPAC name is diethyl(2-sulfanylethyl)azanium chloride.

Molecular Properties

Compound Namediethyl(2-sulfanylethyl)azanium chloride
PubChem CID517352
Molecular FormulaC6H16ClNS
Molecular Weight169.72 g/mol
Exact Mass169.07
IUPAC Namediethyl(2-sulfanylethyl)azanium chloride
SMILESCC[NH+](CC)CCS.[Cl-]
InChIInChI=1S/C6H15NS.ClH/c1-3-7(4-2)5-6-8;/h8H,3-6H2,1-2H3;1H
InChIKeyQAXLTZBBDSDRPW-UHFFFAOYSA-N
XLogP-3.16
TPSA4.44 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.72
LogP ≤ 5-3.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl(2-sulfanylethyl)azanium chloride?
The IUPAC name of diethyl(2-sulfanylethyl)azanium chloride (CID 517352) is diethyl(2-sulfanylethyl)azanium chloride.
What is the SMILES notation for diethyl(2-sulfanylethyl)azanium chloride?
The canonical SMILES for diethyl(2-sulfanylethyl)azanium chloride is CC[NH+](CC)CCS.[Cl-].
What is the InChIKey of diethyl(2-sulfanylethyl)azanium chloride?
The InChIKey is QAXLTZBBDSDRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS.ClH/c1-3-7(4-2)5-6-8;/h8H,3-6H2,1-2H3;1H.
What are the key properties of diethyl(2-sulfanylethyl)azanium chloride?
diethyl(2-sulfanylethyl)azanium chloride has a molecular weight of 169.72 g/mol, XLogP of -3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(2-sulfanylethyl)azanium chloride is sourced from PubChem (CID 517352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).