(3S,4S)-4-bromo-1,1-dioxothiolan-3-ol

C4H7BrO3S — CID 1269964

IUPAC(3S,4S)-4-bromo-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](Br)[C@@H](O)C1
InChIInChI=1S/C4H7BrO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2H2/t3-,4+/m1/s1
InChIKeyJUROXLRSVVHUOG-DMTCNVIQSA-N
MW215.07 g/mol
LogP-0.46
Rot. Bonds

About (3S,4S)-4-bromo-1,1-dioxothiolan-3-ol

(3S,4S)-4-bromo-1,1-dioxothiolan-3-ol (PubChem CID 1269964) has the molecular formula C4H7BrO3S and a molecular weight of 215.07 g/mol. Its IUPAC name is (3S,4S)-4-bromo-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-bromo-1,1-dioxothiolan-3-ol
PubChem CID1269964
Molecular FormulaC4H7BrO3S
Molecular Weight215.07 g/mol
Exact Mass213.93
IUPAC Name(3S,4S)-4-bromo-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](Br)[C@@H](O)C1
InChIInChI=1S/C4H7BrO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2H2/t3-,4+/m1/s1
InChIKeyJUROXLRSVVHUOG-DMTCNVIQSA-N
XLogP-0.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.07
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-4-hydroxytetrahydrothiophene-1,1-dioxide
CID 289294
Thiophene-3-ol, 4-bromotetrahydro-, 1,1-dioxide, (3R,4S)-rel-
CID 7058837
4,5-Dibromo-1,1-dioxothiolan-3-ol
CID 305690
Trans-4-bromo-1,1-dioxo-tetrahydrothiophen-3-ol
CID 1269963
3-Bromo-4-methylsulfonylbutan-2-ol
CID 12543469
(3R,4R)-4-bromo-1,1-dioxothiolan-3-ol
CID 2506587
(3R,4S,5R)-4,5-dibromo-1,1-dioxothiolan-3-ol
CID 7750233
(3S,2R)-2,3-dibromo-4-hydroxythiolane-1,1-dione
CID 16637190
(3S,4S,5R)-4,5-dibromo-1,1-dioxothiolan-3-ol
CID 40549386
2-Bromo-3-hydroxythiolane-1,1-dione
CID 54772466
(2R,3R)-2-bromo-1,1-dioxothiolan-3-ol
CID 95066177
(2S,3R)-2-bromo-1,1-dioxothiolan-3-ol
CID 95066178

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-bromo-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-bromo-1,1-dioxothiolan-3-ol (CID 1269964) is (3S,4S)-4-bromo-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-bromo-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-bromo-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](Br)[C@@H](O)C1.
What is the InChIKey of (3S,4S)-4-bromo-1,1-dioxothiolan-3-ol?
The InChIKey is JUROXLRSVVHUOG-DMTCNVIQSA-N. The full InChI is InChI=1S/C4H7BrO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2H2/t3-,4+/m1/s1.
What are the key properties of (3S,4S)-4-bromo-1,1-dioxothiolan-3-ol?
(3S,4S)-4-bromo-1,1-dioxothiolan-3-ol has a molecular weight of 215.07 g/mol, XLogP of -0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-bromo-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 1269964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).