3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid

C6H14O4S3 — CID 152593894

IUPAC3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid
SMILESCCOSCSCCCS(=O)(=O)O
InChIInChI=1S/C6H14O4S3/c1-2-10-12-6-11-4-3-5-13(7,8)9/h2-6H2,1H3,(H,7,8,9)
InChIKeyYWAVQSIIUKBXEE-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.64
Rot. Bonds8

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

3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid (PubChem CID 152593894) has the molecular formula C6H14O4S3 and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid
PubChem CID152593894
Molecular FormulaC6H14O4S3
Molecular Weight246.37 g/mol
Exact Mass246.01
IUPAC Name3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid
SMILESCCOSCSCCCS(=O)(=O)O
InChIInChI=1S/C6H14O4S3/c1-2-10-12-6-11-4-3-5-13(7,8)9/h2-6H2,1H3,(H,7,8,9)
InChIKeyYWAVQSIIUKBXEE-UHFFFAOYSA-N
XLogP1.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid?
The IUPAC name of 3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid (CID 152593894) is 3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid?
The canonical SMILES for 3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid is CCOSCSCCCS(=O)(=O)O.
What is the InChIKey of 3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid?
The InChIKey is YWAVQSIIUKBXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S3/c1-2-10-12-6-11-4-3-5-13(7,8)9/h2-6H2,1H3,(H,7,8,9).
What are the key properties of 3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid?
3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid has a molecular weight of 246.37 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 152593894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).