ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate

C12H12ClNO2S — CID 134640322

IUPACethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(S)c(C#N)c1CCl
InChIInChI=1S/C12H12ClNO2S/c1-2-16-12(15)5-8-3-4-11(17)10(7-14)9(8)6-13/h3-4,17H,2,5-6H2,1H3
InChIKeyKRDFZBNVUJDPJE-UHFFFAOYSA-N
MW269.75 g/mol
LogP2.69
Rot. Bonds4

About ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate

ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate (PubChem CID 134640322) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate
PubChem CID134640322
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC Nameethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(S)c(C#N)c1CCl
InChIInChI=1S/C12H12ClNO2S/c1-2-16-12(15)5-8-3-4-11(17)10(7-14)9(8)6-13/h3-4,17H,2,5-6H2,1H3
InChIKeyKRDFZBNVUJDPJE-UHFFFAOYSA-N
XLogP2.69
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.69
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-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648
ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate
CID 134652268
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311
ethyl 2-[3-bromo-2-(chloromethyl)-4-cyanophenyl]acetate
CID 134652438
methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082
ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
CID 134653059
methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
CID 131383568
ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate
CID 134652272
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
CID 131608915
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate (CID 134640322) is ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate is CCOC(=O)Cc1ccc(S)c(C#N)c1CCl.
What is the InChIKey of ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate?
The InChIKey is KRDFZBNVUJDPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S/c1-2-16-12(15)5-8-3-4-11(17)10(7-14)9(8)6-13/h3-4,17H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate?
ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate has a molecular weight of 269.75 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate is sourced from PubChem (CID 134640322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).