[(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite

C7H9BrOS — CID 143329907

IUPAC[(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite
SMILESC=C(/C=C\C=C\O)CSBr
InChIInChI=1S/C7H9BrOS/c1-7(6-10-8)4-2-3-5-9/h2-5,9H,1,6H2/b4-2-,5-3+
InChIKeyXTMLEQXQLXMWSM-VOERYJCWSA-N
MW221.12 g/mol
LogP3.21
Rot. Bonds4

About [(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite

[(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite (PubChem CID 143329907) has the molecular formula C7H9BrOS and a molecular weight of 221.12 g/mol. Its IUPAC name is [(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite.

Molecular Properties

Compound Name[(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite
PubChem CID143329907
Molecular FormulaC7H9BrOS
Molecular Weight221.12 g/mol
Exact Mass219.96
IUPAC Name[(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite
SMILESC=C(/C=C\C=C\O)CSBr
InChIInChI=1S/C7H9BrOS/c1-7(6-10-8)4-2-3-5-9/h2-5,9H,1,6H2/b4-2-,5-3+
InChIKeyXTMLEQXQLXMWSM-VOERYJCWSA-N
XLogP3.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite?
The IUPAC name of [(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite (CID 143329907) is [(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite.
What is the SMILES notation for [(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite?
The canonical SMILES for [(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite is C=C(/C=C\C=C\O)CSBr.
What is the InChIKey of [(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite?
The InChIKey is XTMLEQXQLXMWSM-VOERYJCWSA-N. The full InChI is InChI=1S/C7H9BrOS/c1-7(6-10-8)4-2-3-5-9/h2-5,9H,1,6H2/b4-2-,5-3+.
What are the key properties of [(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite?
[(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite has a molecular weight of 221.12 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-6-hydroxy-2-methylidenehexa-3,5-dienyl] thiohypobromite is sourced from PubChem (CID 143329907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).