methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate

C8H7NO2S2 — CID 18536976

IUPACmethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C#N)c(SC)s1
InChIInChI=1S/C8H7NO2S2/c1-11-7(10)6-3-5(4-9)8(12-2)13-6/h3H,1-2H3
InChIKeyMJOQLNYXSSXZDJ-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.13
Rot. Bonds2

About methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate

methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 18536976) has the molecular formula C8H7NO2S2 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate
PubChem CID18536976
Molecular FormulaC8H7NO2S2
Molecular Weight213.28 g/mol
Exact Mass212.99
IUPAC Namemethyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C#N)c(SC)s1
InChIInChI=1S/C8H7NO2S2/c1-11-7(10)6-3-5(4-9)8(12-2)13-6/h3H,1-2H3
InChIKeyMJOQLNYXSSXZDJ-UHFFFAOYSA-N
XLogP2.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate (CID 18536976) is methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate is COC(=O)c1cc(C#N)c(SC)s1.
What is the InChIKey of methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is MJOQLNYXSSXZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S2/c1-11-7(10)6-3-5(4-9)8(12-2)13-6/h3H,1-2H3.
What are the key properties of methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate?
methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 18536976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).