O-methyl 5-bromothiophene-2-carbothioate

C6H5BrOS2 — CID 19768686

IUPACO-methyl 5-bromothiophene-2-carbothioate
SMILESCOC(=S)c1ccc(Br)s1
InChIInChI=1S/C6H5BrOS2/c1-8-6(9)4-2-3-5(7)10-4/h2-3H,1H3
InChIKeyZVJIZCTVYBBWGJ-UHFFFAOYSA-N
MW237.14 g/mol
LogP2.83
Rot. Bonds1

About O-methyl 5-bromothiophene-2-carbothioate

O-methyl 5-bromothiophene-2-carbothioate (PubChem CID 19768686) has the molecular formula C6H5BrOS2 and a molecular weight of 237.14 g/mol. Its IUPAC name is O-methyl 5-bromothiophene-2-carbothioate.

Molecular Properties

Compound NameO-methyl 5-bromothiophene-2-carbothioate
PubChem CID19768686
Molecular FormulaC6H5BrOS2
Molecular Weight237.14 g/mol
Exact Mass235.90
IUPAC NameO-methyl 5-bromothiophene-2-carbothioate
SMILESCOC(=S)c1ccc(Br)s1
InChIInChI=1S/C6H5BrOS2/c1-8-6(9)4-2-3-5(7)10-4/h2-3H,1H3
InChIKeyZVJIZCTVYBBWGJ-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl 5-bromothiophene-2-carbothioate?
The IUPAC name of O-methyl 5-bromothiophene-2-carbothioate (CID 19768686) is O-methyl 5-bromothiophene-2-carbothioate.
What is the SMILES notation for O-methyl 5-bromothiophene-2-carbothioate?
The canonical SMILES for O-methyl 5-bromothiophene-2-carbothioate is COC(=S)c1ccc(Br)s1.
What is the InChIKey of O-methyl 5-bromothiophene-2-carbothioate?
The InChIKey is ZVJIZCTVYBBWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrOS2/c1-8-6(9)4-2-3-5(7)10-4/h2-3H,1H3.
What are the key properties of O-methyl 5-bromothiophene-2-carbothioate?
O-methyl 5-bromothiophene-2-carbothioate has a molecular weight of 237.14 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 5-bromothiophene-2-carbothioate is sourced from PubChem (CID 19768686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).