3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid

C6H12O4S3 — CID 3022600

IUPAC3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid
SMILESCCOC(=S)SCCCS(=O)(=O)O
InChIInChI=1S/C6H12O4S3/c1-2-10-6(11)12-4-3-5-13(7,8)9/h2-5H2,1H3,(H,7,8,9)
InChIKeyMXVUSJUYJDGCJB-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.32
Rot. Bonds5

About 3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid

3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid (PubChem CID 3022600) has the molecular formula C6H12O4S3 and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid
PubChem CID3022600
Molecular FormulaC6H12O4S3
Molecular Weight244.36 g/mol
Exact Mass243.99
IUPAC Name3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid
SMILESCCOC(=S)SCCCS(=O)(=O)O
InChIInChI=1S/C6H12O4S3/c1-2-10-6(11)12-4-3-5-13(7,8)9/h2-5H2,1H3,(H,7,8,9)
InChIKeyMXVUSJUYJDGCJB-UHFFFAOYSA-N
XLogP1.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid?
The IUPAC name of 3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid (CID 3022600) is 3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid?
The canonical SMILES for 3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid is CCOC(=S)SCCCS(=O)(=O)O.
What is the InChIKey of 3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid?
The InChIKey is MXVUSJUYJDGCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S3/c1-2-10-6(11)12-4-3-5-13(7,8)9/h2-5H2,1H3,(H,7,8,9).
What are the key properties of 3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid?
3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid has a molecular weight of 244.36 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 3022600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).