4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid

C10H20O3S4 — CID 174820316

IUPAC4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid
SMILESCCSCCSCCC(CC1CS1)S(=O)(=O)O
InChIInChI=1S/C10H20O3S4/c1-2-14-5-6-15-4-3-10(17(11,12)13)7-9-8-16-9/h9-10H,2-8H2,1H3,(H,11,12,13)
InChIKeyCBPMZBLCLNRHTI-UHFFFAOYSA-N
MW316.54 g/mol
LogP2.62
Rot. Bonds10

About 4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid

4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid (PubChem CID 174820316) has the molecular formula C10H20O3S4 and a molecular weight of 316.54 g/mol. Its IUPAC name is 4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid.

Molecular Properties

Compound Name4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid
PubChem CID174820316
Molecular FormulaC10H20O3S4
Molecular Weight316.54 g/mol
Exact Mass316.03
IUPAC Name4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid
SMILESCCSCCSCCC(CC1CS1)S(=O)(=O)O
InChIInChI=1S/C10H20O3S4/c1-2-14-5-6-15-4-3-10(17(11,12)13)7-9-8-16-9/h9-10H,2-8H2,1H3,(H,11,12,13)
InChIKeyCBPMZBLCLNRHTI-UHFFFAOYSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 52.62
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid?
The IUPAC name of 4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid (CID 174820316) is 4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid.
What is the SMILES notation for 4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid?
The canonical SMILES for 4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid is CCSCCSCCC(CC1CS1)S(=O)(=O)O.
What is the InChIKey of 4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid?
The InChIKey is CBPMZBLCLNRHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S4/c1-2-14-5-6-15-4-3-10(17(11,12)13)7-9-8-16-9/h9-10H,2-8H2,1H3,(H,11,12,13).
What are the key properties of 4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid?
4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid has a molecular weight of 316.54 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfanylethylsulfanyl)-1-(thiiran-2-yl)butane-2-sulfonic acid is sourced from PubChem (CID 174820316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).