ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate

C12H12BrNO2S — CID 134652890

IUPACethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)c(S)cc1C#N
InChIInChI=1S/C12H12BrNO2S/c1-2-16-12(15)5-8-3-9(6-13)11(17)4-10(8)7-14/h3-4,17H,2,5-6H2,1H3
InChIKeyCKECQOYSJJSZCD-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.85
Rot. Bonds4

About ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate

ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate (PubChem CID 134652890) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
PubChem CID134652890
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Nameethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)c(S)cc1C#N
InChIInChI=1S/C12H12BrNO2S/c1-2-16-12(15)5-8-3-9(6-13)11(17)4-10(8)7-14/h3-4,17H,2,5-6H2,1H3
InChIKeyCKECQOYSJJSZCD-UHFFFAOYSA-N
XLogP2.85
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-(bromomethyl)-4-cyano-2-sulfanylphenyl]acetate
CID 134655010
methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134640257
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
ethyl 2-[2-(bromomethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134652854
ethyl 2-(5-cyano-2-methyl-4-sulfanylphenyl)acetate
CID 134614236
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate
CID 134614366
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653026
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
CID 134653053

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate (CID 134652890) is ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate is CCOC(=O)Cc1cc(CBr)c(S)cc1C#N.
What is the InChIKey of ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate?
The InChIKey is CKECQOYSJJSZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-2-16-12(15)5-8-3-9(6-13)11(17)4-10(8)7-14/h3-4,17H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate?
ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate has a molecular weight of 314.20 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate is sourced from PubChem (CID 134652890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).