dithiolane 1,1-dioxide

C3H6O2S2 — CID 542684

IUPACdithiolane 1,1-dioxide
SMILESO=S1(=O)CCCS1
InChIInChI=1S/C3H6O2S2/c4-7(5)3-1-2-6-7/h1-3H2
InChIKeyXYKJWCIOBXITBP-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.45
Rot. Bonds

About dithiolane 1,1-dioxide

dithiolane 1,1-dioxide (PubChem CID 542684) has the molecular formula C3H6O2S2 and a molecular weight of 138.21 g/mol. Its IUPAC name is dithiolane 1,1-dioxide.

Molecular Properties

Compound Namedithiolane 1,1-dioxide
PubChem CID542684
Molecular FormulaC3H6O2S2
Molecular Weight138.21 g/mol
Exact Mass137.98
IUPAC Namedithiolane 1,1-dioxide
SMILESO=S1(=O)CCCS1
InChIInChI=1S/C3H6O2S2/c4-7(5)3-1-2-6-7/h1-3H2
InChIKeyXYKJWCIOBXITBP-UHFFFAOYSA-N
XLogP0.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dithiolane 1,1-dioxide?
The IUPAC name of dithiolane 1,1-dioxide (CID 542684) is dithiolane 1,1-dioxide.
What is the SMILES notation for dithiolane 1,1-dioxide?
The canonical SMILES for dithiolane 1,1-dioxide is O=S1(=O)CCCS1.
What is the InChIKey of dithiolane 1,1-dioxide?
The InChIKey is XYKJWCIOBXITBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S2/c4-7(5)3-1-2-6-7/h1-3H2.
What are the key properties of dithiolane 1,1-dioxide?
dithiolane 1,1-dioxide has a molecular weight of 138.21 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dithiolane 1,1-dioxide is sourced from PubChem (CID 542684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).