3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium

C8H18NOS2+ — CID 58599036

IUPAC3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium
SMILESCCOC(=S)SCCC[NH+](C)C
InChIInChI=1S/C8H17NOS2/c1-4-10-8(11)12-7-5-6-9(2)3/h4-7H2,1-3H3/p+1
InChIKeyXVIVCBNKMCTWGT-UHFFFAOYSA-O
MW208.37 g/mol
LogP0.58
Rot. Bonds5

About 3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium

3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium (PubChem CID 58599036) has the molecular formula C8H18NOS2+ and a molecular weight of 208.37 g/mol. Its IUPAC name is 3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium.

Molecular Properties

Compound Name3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium
PubChem CID58599036
Molecular FormulaC8H18NOS2+
Molecular Weight208.37 g/mol
Exact Mass208.08
IUPAC Name3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium
SMILESCCOC(=S)SCCC[NH+](C)C
InChIInChI=1S/C8H17NOS2/c1-4-10-8(11)12-7-5-6-9(2)3/h4-7H2,1-3H3/p+1
InChIKeyXVIVCBNKMCTWGT-UHFFFAOYSA-O
XLogP0.58
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium?
The IUPAC name of 3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium (CID 58599036) is 3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium.
What is the SMILES notation for 3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium?
The canonical SMILES for 3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium is CCOC(=S)SCCC[NH+](C)C.
What is the InChIKey of 3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium?
The InChIKey is XVIVCBNKMCTWGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NOS2/c1-4-10-8(11)12-7-5-6-9(2)3/h4-7H2,1-3H3/p+1.
What are the key properties of 3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium?
3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium has a molecular weight of 208.37 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbothioylsulfanylpropyl(dimethyl)azanium is sourced from PubChem (CID 58599036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).