2-bromothiolane 1,1-dioxide

C4H7BrO2S — CID 12602730

IUPAC2-bromothiolane 1,1-dioxide
SMILESO=S1(=O)CCCC1Br
InChIInChI=1S/C4H7BrO2S/c5-4-2-1-3-8(4,6)7/h4H,1-3H2
InChIKeyVUBBFYPYFUCJKB-UHFFFAOYSA-N
MW199.07 g/mol
LogP0.92
Rot. Bonds

About 2-bromothiolane 1,1-dioxide

2-bromothiolane 1,1-dioxide (PubChem CID 12602730) has the molecular formula C4H7BrO2S and a molecular weight of 199.07 g/mol. Its IUPAC name is 2-bromothiolane 1,1-dioxide.

Molecular Properties

Compound Name2-bromothiolane 1,1-dioxide
PubChem CID12602730
Molecular FormulaC4H7BrO2S
Molecular Weight199.07 g/mol
Exact Mass197.94
IUPAC Name2-bromothiolane 1,1-dioxide
SMILESO=S1(=O)CCCC1Br
InChIInChI=1S/C4H7BrO2S/c5-4-2-1-3-8(4,6)7/h4H,1-3H2
InChIKeyVUBBFYPYFUCJKB-UHFFFAOYSA-N
XLogP0.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.07
LogP ≤ 50.92
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
rac-(3R,4R)-3,4-dibromo-1lambda6-thiolane-1,1-dione
CID 2772114
3-(Bromomethyl)-1lambda6-thiolane-1,1-dione
CID 21178492
Cgwkqcyampdegc-imjsidkusa-
CID 1269050
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
3-Bromo-4-fluoro-1lambda-thiolane-1,1-dione
CID 11600975
2-Bromo-3-fluorothiolane 1,1-dioxide
CID 172556918
2,3-Dibromo-2-methyl-1lambda~6~-thiolane-1,1-dione
CID 14090925

Frequently Asked Questions

What is the IUPAC name of 2-bromothiolane 1,1-dioxide?
The IUPAC name of 2-bromothiolane 1,1-dioxide (CID 12602730) is 2-bromothiolane 1,1-dioxide.
What is the SMILES notation for 2-bromothiolane 1,1-dioxide?
The canonical SMILES for 2-bromothiolane 1,1-dioxide is O=S1(=O)CCCC1Br.
What is the InChIKey of 2-bromothiolane 1,1-dioxide?
The InChIKey is VUBBFYPYFUCJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO2S/c5-4-2-1-3-8(4,6)7/h4H,1-3H2.
What are the key properties of 2-bromothiolane 1,1-dioxide?
2-bromothiolane 1,1-dioxide has a molecular weight of 199.07 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromothiolane 1,1-dioxide is sourced from PubChem (CID 12602730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).