methyl 4-bromo-2-sulfanylbenzoate

C8H7BrO2S — CID 16656129

IUPACmethyl 4-bromo-2-sulfanylbenzoate
SMILESCOC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C8H7BrO2S/c1-11-8(10)6-3-2-5(9)4-7(6)12/h2-4,12H,1H3
InChIKeyOCYYNJBCBCZDLK-UHFFFAOYSA-N
MW247.11 g/mol
LogP2.52
Rot. Bonds1

About methyl 4-bromo-2-sulfanylbenzoate

methyl 4-bromo-2-sulfanylbenzoate (PubChem CID 16656129) has the molecular formula C8H7BrO2S and a molecular weight of 247.11 g/mol. Its IUPAC name is methyl 4-bromo-2-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-sulfanylbenzoate
PubChem CID16656129
Molecular FormulaC8H7BrO2S
Molecular Weight247.11 g/mol
Exact Mass245.94
IUPAC Namemethyl 4-bromo-2-sulfanylbenzoate
SMILESCOC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C8H7BrO2S/c1-11-8(10)6-3-2-5(9)4-7(6)12/h2-4,12H,1H3
InChIKeyOCYYNJBCBCZDLK-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-sulfanylbenzoate?
The IUPAC name of methyl 4-bromo-2-sulfanylbenzoate (CID 16656129) is methyl 4-bromo-2-sulfanylbenzoate.
What is the SMILES notation for methyl 4-bromo-2-sulfanylbenzoate?
The canonical SMILES for methyl 4-bromo-2-sulfanylbenzoate is COC(=O)c1ccc(Br)cc1S.
What is the InChIKey of methyl 4-bromo-2-sulfanylbenzoate?
The InChIKey is OCYYNJBCBCZDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2S/c1-11-8(10)6-3-2-5(9)4-7(6)12/h2-4,12H,1H3.
What are the key properties of methyl 4-bromo-2-sulfanylbenzoate?
methyl 4-bromo-2-sulfanylbenzoate has a molecular weight of 247.11 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-sulfanylbenzoate is sourced from PubChem (CID 16656129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).