ethyl 2-bromo-6-cyano-4-sulfanylbenzoate

C10H8BrNO2S — CID 134650320

IUPACethyl 2-bromo-6-cyano-4-sulfanylbenzoate
SMILESCCOC(=O)c1c(Br)cc(S)cc1C#N
InChIInChI=1S/C10H8BrNO2S/c1-2-14-10(13)9-6(5-12)3-7(15)4-8(9)11/h3-4,15H,2H2,1H3
InChIKeyMHDMHJXPQLVIGS-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.79
Rot. Bonds2

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

ethyl 2-bromo-6-cyano-4-sulfanylbenzoate (PubChem CID 134650320) has the molecular formula C10H8BrNO2S and a molecular weight of 286.15 g/mol. Its IUPAC name is ethyl 2-bromo-6-cyano-4-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-6-cyano-4-sulfanylbenzoate
PubChem CID134650320
Molecular FormulaC10H8BrNO2S
Molecular Weight286.15 g/mol
Exact Mass284.95
IUPAC Nameethyl 2-bromo-6-cyano-4-sulfanylbenzoate
SMILESCCOC(=O)c1c(Br)cc(S)cc1C#N
InChIInChI=1S/C10H8BrNO2S/c1-2-14-10(13)9-6(5-12)3-7(15)4-8(9)11/h3-4,15H,2H2,1H3
InChIKeyMHDMHJXPQLVIGS-UHFFFAOYSA-N
XLogP2.79
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.79
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

ethyl 2-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
ethyl 2-bromo-4-chloro-6-cyanobenzoate
CID 131580896
ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
CID 131281418
ethyl 2-bromo-6-cyano-4-formylbenzoate
CID 121227738
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
CID 131459516
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-6-cyano-4-sulfanylbenzoate?
The IUPAC name of ethyl 2-bromo-6-cyano-4-sulfanylbenzoate (CID 134650320) is ethyl 2-bromo-6-cyano-4-sulfanylbenzoate.
What is the SMILES notation for ethyl 2-bromo-6-cyano-4-sulfanylbenzoate?
The canonical SMILES for ethyl 2-bromo-6-cyano-4-sulfanylbenzoate is CCOC(=O)c1c(Br)cc(S)cc1C#N.
What is the InChIKey of ethyl 2-bromo-6-cyano-4-sulfanylbenzoate?
The InChIKey is MHDMHJXPQLVIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2S/c1-2-14-10(13)9-6(5-12)3-7(15)4-8(9)11/h3-4,15H,2H2,1H3.
What are the key properties of ethyl 2-bromo-6-cyano-4-sulfanylbenzoate?
ethyl 2-bromo-6-cyano-4-sulfanylbenzoate has a molecular weight of 286.15 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-6-cyano-4-sulfanylbenzoate is sourced from PubChem (CID 134650320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).