3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid

C6H14O5S3 — CID 141095908

IUPAC3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid
SMILESCCOSOCSCCCS(=O)(=O)O
InChIInChI=1S/C6H14O5S3/c1-2-10-13-11-6-12-4-3-5-14(7,8)9/h2-6H2,1H3,(H,7,8,9)
InChIKeyTURAVHPBNLDHFY-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.57
Rot. Bonds9

About 3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid

3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid (PubChem CID 141095908) has the molecular formula C6H14O5S3 and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid
PubChem CID141095908
Molecular FormulaC6H14O5S3
Molecular Weight262.37 g/mol
Exact Mass262.00
IUPAC Name3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid
SMILESCCOSOCSCCCS(=O)(=O)O
InChIInChI=1S/C6H14O5S3/c1-2-10-13-11-6-12-4-3-5-14(7,8)9/h2-6H2,1H3,(H,7,8,9)
InChIKeyTURAVHPBNLDHFY-UHFFFAOYSA-N
XLogP1.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid?
The IUPAC name of 3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid (CID 141095908) is 3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid?
The canonical SMILES for 3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid is CCOSOCSCCCS(=O)(=O)O.
What is the InChIKey of 3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid?
The InChIKey is TURAVHPBNLDHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S3/c1-2-10-13-11-6-12-4-3-5-14(7,8)9/h2-6H2,1H3,(H,7,8,9).
What are the key properties of 3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid?
3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid has a molecular weight of 262.37 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 141095908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).