3-bromothiolane 1-oxide

C4H7BrOS — CID 14254247

IUPAC3-bromothiolane 1-oxide
SMILESO=S1CCC(Br)C1
InChIInChI=1S/C4H7BrOS/c5-4-1-2-7(6)3-4/h4H,1-3H2
InChIKeyVOROJCCLUIRZCY-UHFFFAOYSA-N
MW183.07 g/mol
LogP0.90
Rot. Bonds

About 3-bromothiolane 1-oxide

3-bromothiolane 1-oxide (PubChem CID 14254247) has the molecular formula C4H7BrOS and a molecular weight of 183.07 g/mol. Its IUPAC name is 3-bromothiolane 1-oxide.

Molecular Properties

Compound Name3-bromothiolane 1-oxide
PubChem CID14254247
Molecular FormulaC4H7BrOS
Molecular Weight183.07 g/mol
Exact Mass181.94
IUPAC Name3-bromothiolane 1-oxide
SMILESO=S1CCC(Br)C1
InChIInChI=1S/C4H7BrOS/c5-4-1-2-7(6)3-4/h4H,1-3H2
InChIKeyVOROJCCLUIRZCY-UHFFFAOYSA-N
XLogP0.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.07
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
Cgwkqcyampdegc-imjsidkusa-
CID 1269050
3-Bromothiolane
CID 14254246
2,3-Dibromosulfolane
CID 543073
(3S)-3-bromothiolane
CID 10241163
2-Bromothiolane 1,1-dioxide
CID 12602730
3,3,4-Tribromothiolane 1,1-dioxide
CID 139938653
2-(2-Bromoethyl)thiolane 1-oxide
CID 140472753
(3R,4S)-3,4-dibromothiolane 1,1-dioxide
CID 1269051
(2R,3S)-2,3-dibromothiolane 1,1-dioxide
CID 1403915

Frequently Asked Questions

What is the IUPAC name of 3-bromothiolane 1-oxide?
The IUPAC name of 3-bromothiolane 1-oxide (CID 14254247) is 3-bromothiolane 1-oxide.
What is the SMILES notation for 3-bromothiolane 1-oxide?
The canonical SMILES for 3-bromothiolane 1-oxide is O=S1CCC(Br)C1.
What is the InChIKey of 3-bromothiolane 1-oxide?
The InChIKey is VOROJCCLUIRZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrOS/c5-4-1-2-7(6)3-4/h4H,1-3H2.
What are the key properties of 3-bromothiolane 1-oxide?
3-bromothiolane 1-oxide has a molecular weight of 183.07 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromothiolane 1-oxide is sourced from PubChem (CID 14254247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).