methyl 2-bromo-4-cyano-6-sulfanylbenzoate

C9H6BrNO2S — CID 131010136

IUPACmethyl 2-bromo-4-cyano-6-sulfanylbenzoate
SMILESCOC(=O)c1c(S)cc(C#N)cc1Br
InChIInChI=1S/C9H6BrNO2S/c1-13-9(12)8-6(10)2-5(4-11)3-7(8)14/h2-3,14H,1H3
InChIKeyNXBIBTQYKPELDJ-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.40
Rot. Bonds1

About methyl 2-bromo-4-cyano-6-sulfanylbenzoate

methyl 2-bromo-4-cyano-6-sulfanylbenzoate (PubChem CID 131010136) has the molecular formula C9H6BrNO2S and a molecular weight of 272.12 g/mol. Its IUPAC name is methyl 2-bromo-4-cyano-6-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-cyano-6-sulfanylbenzoate
PubChem CID131010136
Molecular FormulaC9H6BrNO2S
Molecular Weight272.12 g/mol
Exact Mass270.93
IUPAC Namemethyl 2-bromo-4-cyano-6-sulfanylbenzoate
SMILESCOC(=O)c1c(S)cc(C#N)cc1Br
InChIInChI=1S/C9H6BrNO2S/c1-13-9(12)8-6(10)2-5(4-11)3-7(8)14/h2-3,14H,1H3
InChIKeyNXBIBTQYKPELDJ-UHFFFAOYSA-N
XLogP2.40
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(bromomethyl)-4-cyano-6-sulfanylbenzoate
CID 134646008
methyl 2-bromo-4-cyano-6-ethylbenzoate
CID 131265909
methyl 4-cyano-2-ethyl-6-sulfanylbenzoate
CID 134613537
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 3-bromo-5-cyano-2-iodobenzoate
CID 121227845
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
methyl 5-cyano-3-sulfanyl-2-(trifluoromethoxy)benzoate
CID 134647673
methyl 2-cyano-4-formyl-6-sulfanylbenzoate
CID 134647361
methyl 6-bromo-4-cyanopyridine-2-carboxylate
CID 131070771
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 2-(chloromethyl)-4-cyano-6-methoxybenzoate
CID 131374939
methyl 4-cyano-2-iodo-6-nitrobenzoate
CID 131465533

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-cyano-6-sulfanylbenzoate?
The IUPAC name of methyl 2-bromo-4-cyano-6-sulfanylbenzoate (CID 131010136) is methyl 2-bromo-4-cyano-6-sulfanylbenzoate.
What is the SMILES notation for methyl 2-bromo-4-cyano-6-sulfanylbenzoate?
The canonical SMILES for methyl 2-bromo-4-cyano-6-sulfanylbenzoate is COC(=O)c1c(S)cc(C#N)cc1Br.
What is the InChIKey of methyl 2-bromo-4-cyano-6-sulfanylbenzoate?
The InChIKey is NXBIBTQYKPELDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S/c1-13-9(12)8-6(10)2-5(4-11)3-7(8)14/h2-3,14H,1H3.
What are the key properties of methyl 2-bromo-4-cyano-6-sulfanylbenzoate?
methyl 2-bromo-4-cyano-6-sulfanylbenzoate has a molecular weight of 272.12 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-cyano-6-sulfanylbenzoate is sourced from PubChem (CID 131010136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).