3,3,4-tribromothiolane 1,1-dioxide

C4H5Br3O2S — CID 139938653

IUPAC3,3,4-tribromothiolane 1,1-dioxide
SMILESO=S1(=O)CC(Br)C(Br)(Br)C1
InChIInChI=1S/C4H5Br3O2S/c5-3-1-10(8,9)2-4(3,6)7/h3H,1-2H2
InChIKeyNVTURZKWYAOVED-UHFFFAOYSA-N
MW356.86 g/mol
LogP1.66
Rot. Bonds

About 3,3,4-tribromothiolane 1,1-dioxide

3,3,4-tribromothiolane 1,1-dioxide (PubChem CID 139938653) has the molecular formula C4H5Br3O2S and a molecular weight of 356.86 g/mol. Its IUPAC name is 3,3,4-tribromothiolane 1,1-dioxide.

Molecular Properties

Compound Name3,3,4-tribromothiolane 1,1-dioxide
PubChem CID139938653
Molecular FormulaC4H5Br3O2S
Molecular Weight356.86 g/mol
Exact Mass353.76
IUPAC Name3,3,4-tribromothiolane 1,1-dioxide
SMILESO=S1(=O)CC(Br)C(Br)(Br)C1
InChIInChI=1S/C4H5Br3O2S/c5-3-1-10(8,9)2-4(3,6)7/h3H,1-2H2
InChIKeyNVTURZKWYAOVED-UHFFFAOYSA-N
XLogP1.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiophene, 3,4-dibromotetrahydro-, 1,1-dioxide
CID 85797
3-Bromotetrahydrothiophene 1,1-dioxide
CID 95637
3,4-Dibromo-3-methyltetrahydrothiophene 1,1-dioxide
CID 5020529
rac-(3R,4R)-3,4-dibromo-1lambda6-thiolane-1,1-dione
CID 2772114
Cgwkqcyampdegc-imjsidkusa-
CID 1269050
3,4-Dibromo-3-chloro-tetrahydro-thiophene 1,1-dioxide
CID 3738051
2,3-Dibromo-4-fluorothiolane 1,1-dioxide
CID 15468464
2,3-Dibromosulfolane
CID 543073
(3S,4R)-3-bromo-4-fluorothiolane 1,1-dioxide
CID 154715411
Dibromosulfolane
CID 71771241
2,3-Dibromopropyl sulfone
CID 119092697
3-Bromo-4-fluoro-1lambda-thiolane-1,1-dione
CID 11600975

Frequently Asked Questions

What is the IUPAC name of 3,3,4-tribromothiolane 1,1-dioxide?
The IUPAC name of 3,3,4-tribromothiolane 1,1-dioxide (CID 139938653) is 3,3,4-tribromothiolane 1,1-dioxide.
What is the SMILES notation for 3,3,4-tribromothiolane 1,1-dioxide?
The canonical SMILES for 3,3,4-tribromothiolane 1,1-dioxide is O=S1(=O)CC(Br)C(Br)(Br)C1.
What is the InChIKey of 3,3,4-tribromothiolane 1,1-dioxide?
The InChIKey is NVTURZKWYAOVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br3O2S/c5-3-1-10(8,9)2-4(3,6)7/h3H,1-2H2.
What are the key properties of 3,3,4-tribromothiolane 1,1-dioxide?
3,3,4-tribromothiolane 1,1-dioxide has a molecular weight of 356.86 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-tribromothiolane 1,1-dioxide is sourced from PubChem (CID 139938653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).