3-bromooxathiolane 2,2-dioxide

C3H5BrO3S — CID 71376473

IUPAC3-bromooxathiolane 2,2-dioxide
SMILESO=S1(=O)OCCC1Br
InChIInChI=1S/C3H5BrO3S/c4-3-1-2-7-8(3,5)6/h3H,1-2H2
InChIKeyHULVUZVQKJPUDG-UHFFFAOYSA-N
MW201.04 g/mol
LogP0.46
Rot. Bonds

About 3-bromooxathiolane 2,2-dioxide

3-bromooxathiolane 2,2-dioxide (PubChem CID 71376473) has the molecular formula C3H5BrO3S and a molecular weight of 201.04 g/mol. Its IUPAC name is 3-bromooxathiolane 2,2-dioxide.

Molecular Properties

Compound Name3-bromooxathiolane 2,2-dioxide
PubChem CID71376473
Molecular FormulaC3H5BrO3S
Molecular Weight201.04 g/mol
Exact Mass199.91
IUPAC Name3-bromooxathiolane 2,2-dioxide
SMILESO=S1(=O)OCCC1Br
InChIInChI=1S/C3H5BrO3S/c4-3-1-2-7-8(3,5)6/h3H,1-2H2
InChIKeyHULVUZVQKJPUDG-UHFFFAOYSA-N
XLogP0.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.04
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-ethenyloxathiolane 2,2-dioxide
CID 59021308
(2,2-dioxooxathiolan-3-yl)methanol
CID 154005976
3-fluorooxathiepane 2,2-dioxide
CID 89251516
(2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate
CID 90002320
4-iodo-1,3,2-dioxathiane 2,2-dioxide
CID 146263623
tert-butyl 4-(2,2-dioxooxathiolan-3-yl)-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 118424046
(2,2-dioxooxathiolan-3-yl) ethyl carbonate
CID 90002943
5-methyloxathiepane 2,2-dioxide
CID 89251453
1,4,7,10-tetrabromocyclododecane
CID 101410229
3-methyl-1,6,2,5-dioxadithionane 2,2,5,5-tetraoxide
CID 175532394
4-(4-bromophenyl)oxathiazinane 2,2-dioxide
CID 91844925
4-ethyloxathiazinane 2,2-dioxide
CID 86001876

Frequently Asked Questions

What is the IUPAC name of 3-bromooxathiolane 2,2-dioxide?
The IUPAC name of 3-bromooxathiolane 2,2-dioxide (CID 71376473) is 3-bromooxathiolane 2,2-dioxide.
What is the SMILES notation for 3-bromooxathiolane 2,2-dioxide?
The canonical SMILES for 3-bromooxathiolane 2,2-dioxide is O=S1(=O)OCCC1Br.
What is the InChIKey of 3-bromooxathiolane 2,2-dioxide?
The InChIKey is HULVUZVQKJPUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrO3S/c4-3-1-2-7-8(3,5)6/h3H,1-2H2.
What are the key properties of 3-bromooxathiolane 2,2-dioxide?
3-bromooxathiolane 2,2-dioxide has a molecular weight of 201.04 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromooxathiolane 2,2-dioxide is sourced from PubChem (CID 71376473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).