(3S,4S)-3,4-dibromothiolane 1,1-dioxide

C4H6Br2O2S — CID 1269050

IUPAC(3S,4S)-3,4-dibromothiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](Br)[C@@H](Br)C1
InChIInChI=1S/C4H6Br2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKeyCGWKQCYAMPDEGC-IMJSIDKUSA-N
MW277.97 g/mol
LogP0.94
Rot. Bonds

About (3S,4S)-3,4-dibromothiolane 1,1-dioxide

(3S,4S)-3,4-dibromothiolane 1,1-dioxide (PubChem CID 1269050) has the molecular formula C4H6Br2O2S and a molecular weight of 277.97 g/mol. Its IUPAC name is (3S,4S)-3,4-dibromothiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4S)-3,4-dibromothiolane 1,1-dioxide
PubChem CID1269050
Molecular FormulaC4H6Br2O2S
Molecular Weight277.97 g/mol
Exact Mass275.85
IUPAC Name(3S,4S)-3,4-dibromothiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](Br)[C@@H](Br)C1
InChIInChI=1S/C4H6Br2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2/t3-,4-/m0/s1
InChIKeyCGWKQCYAMPDEGC-IMJSIDKUSA-N
XLogP0.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.97
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dibromothiolane 1,1-dioxide?
The IUPAC name of (3S,4S)-3,4-dibromothiolane 1,1-dioxide (CID 1269050) is (3S,4S)-3,4-dibromothiolane 1,1-dioxide.
What is the SMILES notation for (3S,4S)-3,4-dibromothiolane 1,1-dioxide?
The canonical SMILES for (3S,4S)-3,4-dibromothiolane 1,1-dioxide is O=S1(=O)C[C@H](Br)[C@@H](Br)C1.
What is the InChIKey of (3S,4S)-3,4-dibromothiolane 1,1-dioxide?
The InChIKey is CGWKQCYAMPDEGC-IMJSIDKUSA-N. The full InChI is InChI=1S/C4H6Br2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2/t3-,4-/m0/s1.
What are the key properties of (3S,4S)-3,4-dibromothiolane 1,1-dioxide?
(3S,4S)-3,4-dibromothiolane 1,1-dioxide has a molecular weight of 277.97 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dibromothiolane 1,1-dioxide is sourced from PubChem (CID 1269050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).