(3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol

C4H7BrO2S2 — CID 13082050

IUPAC(3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol
SMILESO=S1(=O)C[C@@H](S)[C@H](Br)C1
InChIInChI=1S/C4H7BrO2S2/c5-3-1-9(6,7)2-4(3)8/h3-4,8H,1-2H2/t3-,4-/m1/s1
InChIKeyXBCWDIOUPZFYNF-QWWZWVQMSA-N
MW231.14 g/mol
LogP0.48
Rot. Bonds

About (3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol

(3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol (PubChem CID 13082050) has the molecular formula C4H7BrO2S2 and a molecular weight of 231.14 g/mol. Its IUPAC name is (3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol.

Molecular Properties

Compound Name(3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol
PubChem CID13082050
Molecular FormulaC4H7BrO2S2
Molecular Weight231.14 g/mol
Exact Mass229.91
IUPAC Name(3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol
SMILESO=S1(=O)C[C@@H](S)[C@H](Br)C1
InChIInChI=1S/C4H7BrO2S2/c5-3-1-9(6,7)2-4(3)8/h3-4,8H,1-2H2/t3-,4-/m1/s1
InChIKeyXBCWDIOUPZFYNF-QWWZWVQMSA-N
XLogP0.48
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol?
The IUPAC name of (3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol (CID 13082050) is (3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol.
What is the SMILES notation for (3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol?
The canonical SMILES for (3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol is O=S1(=O)C[C@@H](S)[C@H](Br)C1.
What is the InChIKey of (3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol?
The InChIKey is XBCWDIOUPZFYNF-QWWZWVQMSA-N. The full InChI is InChI=1S/C4H7BrO2S2/c5-3-1-9(6,7)2-4(3)8/h3-4,8H,1-2H2/t3-,4-/m1/s1.
What are the key properties of (3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol?
(3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol has a molecular weight of 231.14 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-bromo-1,1-dioxothiolane-3-thiol is sourced from PubChem (CID 13082050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).