4-bromothiane-3,5-dione

C5H5BrO2S — CID 91578693

IUPAC4-bromothiane-3,5-dione
SMILESO=C1CSCC(=O)C1Br
InChIInChI=1S/C5H5BrO2S/c6-5-3(7)1-9-2-4(5)8/h5H,1-2H2
InChIKeyWMIMLRFDDAHOSM-UHFFFAOYSA-N
MW209.06 g/mol
LogP0.63
Rot. Bonds

About 4-bromothiane-3,5-dione

4-bromothiane-3,5-dione (PubChem CID 91578693) has the molecular formula C5H5BrO2S and a molecular weight of 209.06 g/mol. Its IUPAC name is 4-bromothiane-3,5-dione.

Molecular Properties

Compound Name4-bromothiane-3,5-dione
PubChem CID91578693
Molecular FormulaC5H5BrO2S
Molecular Weight209.06 g/mol
Exact Mass207.92
IUPAC Name4-bromothiane-3,5-dione
SMILESO=C1CSCC(=O)C1Br
InChIInChI=1S/C5H5BrO2S/c6-5-3(7)1-9-2-4(5)8/h5H,1-2H2
InChIKeyWMIMLRFDDAHOSM-UHFFFAOYSA-N
XLogP0.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.06
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-aminothiolan-3-one
CID 20528374
4-(2-fluoroethyl)thiolan-3-one
CID 83191762
2-(4-bromo-3,5-dioxocyclohexyl)acetonitrile
CID 13173142
4,9,14,19,24,29-hexathiaheptacyclo[20.8.0.02,11.06,27.07,16.012,21.017,26]triaconta-1(22),2(11),6,12(21),16,26-hexaene
CID 121337468
4-(4-methylcyclohexyl)thiolan-3-one
CID 83195857
4-[(dimethylamino)methyl]-1,3-dithian-5-one
CID 15715649
4a,5-dihydro-1H-thiopyrano[3,4-b]quinolin-4-one
CID 150004594
4-(3-methylbut-2-enyl)thiolan-3-one
CID 83196380
4-(5-hydroxypentyl)thiolan-3-one
CID 83196587
3a,7a-dihydro-1-benzothiophen-3-one
CID 56975776
4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one
CID 83196057
4-(2-bicyclo[2.2.1]heptanyl)thiolan-3-one
CID 130494383

Frequently Asked Questions

What is the IUPAC name of 4-bromothiane-3,5-dione?
The IUPAC name of 4-bromothiane-3,5-dione (CID 91578693) is 4-bromothiane-3,5-dione.
What is the SMILES notation for 4-bromothiane-3,5-dione?
The canonical SMILES for 4-bromothiane-3,5-dione is O=C1CSCC(=O)C1Br.
What is the InChIKey of 4-bromothiane-3,5-dione?
The InChIKey is WMIMLRFDDAHOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO2S/c6-5-3(7)1-9-2-4(5)8/h5H,1-2H2.
What are the key properties of 4-bromothiane-3,5-dione?
4-bromothiane-3,5-dione has a molecular weight of 209.06 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromothiane-3,5-dione is sourced from PubChem (CID 91578693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).