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

C12H13NO2S — CID 134614366

IUPACethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1cc(S)c(C#N)cc1C
InChIInChI=1S/C12H13NO2S/c1-3-15-12(14)6-9-5-11(16)10(7-13)4-8(9)2/h4-5,16H,3,6H2,1-2H3
InChIKeySHMXUPWYVLYVHB-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.26
Rot. Bonds3

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

ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate (PubChem CID 134614366) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate
PubChem CID134614366
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nameethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1cc(S)c(C#N)cc1C
InChIInChI=1S/C12H13NO2S/c1-3-15-12(14)6-9-5-11(16)10(7-13)4-8(9)2/h4-5,16H,3,6H2,1-2H3
InChIKeySHMXUPWYVLYVHB-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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-(5-cyano-2-methyl-4-sulfanylphenyl)acetate
CID 134614236
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate
CID 134633432
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
ethyl 2-[2-cyano-6-sulfanyl-4-(trifluoromethyl)phenyl]acetate
CID 134654176
ethyl 2-[5-(bromomethyl)-4-cyano-2-sulfanylphenyl]acetate
CID 134655010
ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134652890
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
CID 134640416
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate?
The IUPAC name of ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate (CID 134614366) is ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate is CCOC(=O)Cc1cc(S)c(C#N)cc1C.
What is the InChIKey of ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate?
The InChIKey is SHMXUPWYVLYVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-15-12(14)6-9-5-11(16)10(7-13)4-8(9)2/h4-5,16H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate?
ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate has a molecular weight of 235.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate is sourced from PubChem (CID 134614366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).