methyl 2-cyano-3-ethylsulfanylbenzoate

C11H11NO2S — CID 91876242

IUPACmethyl 2-cyano-3-ethylsulfanylbenzoate
SMILESCCSc1cccc(C(=O)OC)c1C#N
InChIInChI=1S/C11H11NO2S/c1-3-15-10-6-4-5-8(9(10)7-12)11(13)14-2/h4-6H,3H2,1-2H3
InChIKeyNJMRWKLDWYPMGJ-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.46
Rot. Bonds3

About methyl 2-cyano-3-ethylsulfanylbenzoate

methyl 2-cyano-3-ethylsulfanylbenzoate (PubChem CID 91876242) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 2-cyano-3-ethylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-ethylsulfanylbenzoate
PubChem CID91876242
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl 2-cyano-3-ethylsulfanylbenzoate
SMILESCCSc1cccc(C(=O)OC)c1C#N
InChIInChI=1S/C11H11NO2S/c1-3-15-10-6-4-5-8(9(10)7-12)11(13)14-2/h4-6H,3H2,1-2H3
InChIKeyNJMRWKLDWYPMGJ-UHFFFAOYSA-N
XLogP2.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 3-chloro-2-cyanobenzoate
CID 55264601
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
methyl 2-cyano-3-(3-hydroxybutylamino)benzoate
CID 86818093
methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649646
methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 12715763
methyl 2-amino-3-cyano-1H-indole-4-carboxylate
CID 156877058
methyl 3-(3-bromo-2-cyanophenyl)sulfanylpropanoate
CID 114884199
2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide
CID 106236970
methyl 2-(ethyldisulfanyl)benzoate
CID 86221327
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
methyl 4-ethyl-2-ethylsulfanylbenzoate
CID 91876490

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-ethylsulfanylbenzoate?
The IUPAC name of methyl 2-cyano-3-ethylsulfanylbenzoate (CID 91876242) is methyl 2-cyano-3-ethylsulfanylbenzoate.
What is the SMILES notation for methyl 2-cyano-3-ethylsulfanylbenzoate?
The canonical SMILES for methyl 2-cyano-3-ethylsulfanylbenzoate is CCSc1cccc(C(=O)OC)c1C#N.
What is the InChIKey of methyl 2-cyano-3-ethylsulfanylbenzoate?
The InChIKey is NJMRWKLDWYPMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-3-15-10-6-4-5-8(9(10)7-12)11(13)14-2/h4-6H,3H2,1-2H3.
What are the key properties of methyl 2-cyano-3-ethylsulfanylbenzoate?
methyl 2-cyano-3-ethylsulfanylbenzoate has a molecular weight of 221.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-ethylsulfanylbenzoate is sourced from PubChem (CID 91876242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).