5-sulfanyl-1,3,2-dioxathiepane-4,7-dione

C4H4O4S2 — CID 142706796

IUPAC5-sulfanyl-1,3,2-dioxathiepane-4,7-dione
SMILESO=C1CC(S)C(=O)OSO1
InChIInChI=1S/C4H4O4S2/c5-3-1-2(9)4(6)8-10-7-3/h2,9H,1H2
InChIKeyQLTJZVLRGRAWEZ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.34
Rot. Bonds

About 5-sulfanyl-1,3,2-dioxathiepane-4,7-dione

5-sulfanyl-1,3,2-dioxathiepane-4,7-dione (PubChem CID 142706796) has the molecular formula C4H4O4S2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-sulfanyl-1,3,2-dioxathiepane-4,7-dione.

Molecular Properties

Compound Name5-sulfanyl-1,3,2-dioxathiepane-4,7-dione
PubChem CID142706796
Molecular FormulaC4H4O4S2
Molecular Weight180.21 g/mol
Exact Mass179.96
IUPAC Name5-sulfanyl-1,3,2-dioxathiepane-4,7-dione
SMILESO=C1CC(S)C(=O)OSO1
InChIInChI=1S/C4H4O4S2/c5-3-1-2(9)4(6)8-10-7-3/h2,9H,1H2
InChIKeyQLTJZVLRGRAWEZ-UHFFFAOYSA-N
XLogP0.34
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-sulfanyl-1,3,2-dioxathiepane-4,7-dione?
The IUPAC name of 5-sulfanyl-1,3,2-dioxathiepane-4,7-dione (CID 142706796) is 5-sulfanyl-1,3,2-dioxathiepane-4,7-dione.
What is the SMILES notation for 5-sulfanyl-1,3,2-dioxathiepane-4,7-dione?
The canonical SMILES for 5-sulfanyl-1,3,2-dioxathiepane-4,7-dione is O=C1CC(S)C(=O)OSO1.
What is the InChIKey of 5-sulfanyl-1,3,2-dioxathiepane-4,7-dione?
The InChIKey is QLTJZVLRGRAWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4S2/c5-3-1-2(9)4(6)8-10-7-3/h2,9H,1H2.
What are the key properties of 5-sulfanyl-1,3,2-dioxathiepane-4,7-dione?
5-sulfanyl-1,3,2-dioxathiepane-4,7-dione has a molecular weight of 180.21 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanyl-1,3,2-dioxathiepane-4,7-dione is sourced from PubChem (CID 142706796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).