2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate

C9H9NO2S2 — CID 71987395

IUPAC2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate
SMILESCSCCOC(=O)c1sccc1C#N
InChIInChI=1S/C9H9NO2S2/c1-13-5-3-12-9(11)8-7(6-10)2-4-14-8/h2,4H,3,5H2,1H3
InChIKeyZOSFCUGHRZSSBH-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.14
Rot. Bonds4

About 2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate

2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate (PubChem CID 71987395) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate
PubChem CID71987395
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Name2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate
SMILESCSCCOC(=O)c1sccc1C#N
InChIInChI=1S/C9H9NO2S2/c1-13-5-3-12-9(11)8-7(6-10)2-4-14-8/h2,4H,3,5H2,1H3
InChIKeyZOSFCUGHRZSSBH-UHFFFAOYSA-N
XLogP2.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-methylthiophene-2-carboxylate
CID 580757
Methyl 4-cyano-5-(propylthio)-3-(2-thienyl)thiophene-2-carboxylate
CID 2819394
Butyl 2-thenoate
CID 91997
3-Cyano-thiophene-2-carboxylic acid
CID 11829652
Methyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
CID 18536976
Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate
CID 816702
Methyl 4-cyano-5-(methylsulfonyl)thiophene-2-carboxylate
CID 4128981
Ethyl 2-methylthiophene-3-carboxylate
CID 10464736
2-Thiophenecarboxylic acid, propyl ester
CID 573763
Methyl 3-cyanothiophene-2-carboxylate
CID 2807578
Methyl 3-ethenylthiophene-2-carboxylate
CID 57776856
Ethyl 5-cyano-3-methylthiophene-2-carboxylate
CID 59179684

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate (CID 71987395) is 2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate is CSCCOC(=O)c1sccc1C#N.
What is the InChIKey of 2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate?
The InChIKey is ZOSFCUGHRZSSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c1-13-5-3-12-9(11)8-7(6-10)2-4-14-8/h2,4H,3,5H2,1H3.
What are the key properties of 2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate?
2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 3-cyanothiophene-2-carboxylate is sourced from PubChem (CID 71987395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).