methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate

C12H13NO2S — CID 134613663

IUPACmethyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate
SMILESCCc1cc(CC(=O)OC)cc(C#N)c1S
InChIInChI=1S/C12H13NO2S/c1-3-9-4-8(6-11(14)15-2)5-10(7-13)12(9)16/h4-5,16H,3,6H2,1-2H3
InChIKeyQVZKIXHILLTXKE-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.12
Rot. Bonds3

About methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate

methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate (PubChem CID 134613663) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate
PubChem CID134613663
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Namemethyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate
SMILESCCc1cc(CC(=O)OC)cc(C#N)c1S
InChIInChI=1S/C12H13NO2S/c1-3-9-4-8(6-11(14)15-2)5-10(7-13)12(9)16/h4-5,16H,3,6H2,1-2H3
InChIKeyQVZKIXHILLTXKE-UHFFFAOYSA-N
XLogP2.12
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.12
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-[3-(aminomethyl)-5-cyano-4-sulfanylphenyl]acetate
CID 134658290
methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate
CID 131568096
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
CID 134658174
methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 131413123
methyl 2-(3-amino-5-cyano-4-nitrophenyl)acetate
CID 171012954
methyl 2-[4-cyano-3-(difluoromethoxy)-5-ethylphenyl]acetate
CID 134613527
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
ethyl 2-[3-cyano-5-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134614616
methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134635188
methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
CID 134640305
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate?
The IUPAC name of methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate (CID 134613663) is methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate?
The canonical SMILES for methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate is CCc1cc(CC(=O)OC)cc(C#N)c1S.
What is the InChIKey of methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate?
The InChIKey is QVZKIXHILLTXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-9-4-8(6-11(14)15-2)5-10(7-13)12(9)16/h4-5,16H,3,6H2,1-2H3.
What are the key properties of methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate?
methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate has a molecular weight of 235.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-5-ethyl-4-sulfanylphenyl)acetate is sourced from PubChem (CID 134613663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).