methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate

C9H9NO2S — CID 102050122

IUPACmethyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate
SMILESCOC(=O)Cc1ccsc1CC#N
InChIInChI=1S/C9H9NO2S/c1-12-9(11)6-7-3-5-13-8(7)2-4-10/h3,5H,2,6H2,1H3
InChIKeyHEZQBFLEWCNXLW-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate

methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate (PubChem CID 102050122) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate
PubChem CID102050122
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Namemethyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate
SMILESCOC(=O)Cc1ccsc1CC#N
InChIInChI=1S/C9H9NO2S/c1-12-9(11)6-7-3-5-13-8(7)2-4-10/h3,5H,2,6H2,1H3
InChIKeyHEZQBFLEWCNXLW-UHFFFAOYSA-N
XLogP1.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-propylthiophen-2-yl)acetate
CID 89322022
methyl 2-[5-[[(3-ethylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82895050
methyl 2-[4-(cyanomethylamino)phenyl]acetate
CID 121256144
methyl 2-[3-[methoxycarbonyl(methyl)sulfamoyl]thiophen-2-yl]acetate
CID 70605074
methyl 2-[(3-bromothiophen-2-yl)methylsulfamoyl]acetate
CID 78996186
methyl 2-[4-(2-methoxy-2-oxoethyl)thiophen-3-yl]acetate
CID 100929989
methyl 2-ethylthiophene-3-carboxylate
CID 13099127
methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
1-(3-bromothiophen-2-yl)-3-(prop-2-ynylamino)propan-2-one
CID 116589550
methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
CID 134613987
methyl 2-[3-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]thiophen-2-yl]acetate
CID 19356331
methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate
CID 144550226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate?
The IUPAC name of methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate (CID 102050122) is methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate is COC(=O)Cc1ccsc1CC#N.
What is the InChIKey of methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate?
The InChIKey is HEZQBFLEWCNXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-12-9(11)6-7-3-5-13-8(7)2-4-10/h3,5H,2,6H2,1H3.
What are the key properties of methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate?
methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate has a molecular weight of 195.24 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(cyanomethyl)thiophen-3-yl]acetate is sourced from PubChem (CID 102050122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).