3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile

C11H13NOS2 — CID 18314021

IUPAC3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile
SMILESCCC(=O)c1c(SC)sc(C#N)c1CC
InChIInChI=1S/C11H13NOS2/c1-4-7-9(6-12)15-11(14-3)10(7)8(13)5-2/h4-5H2,1-3H3
InChIKeyAUPOHWPZAFUXHQ-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.50
Rot. Bonds4

About 3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile

3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile (PubChem CID 18314021) has the molecular formula C11H13NOS2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile
PubChem CID18314021
Molecular FormulaC11H13NOS2
Molecular Weight239.36 g/mol
Exact Mass239.04
IUPAC Name3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile
SMILESCCC(=O)c1c(SC)sc(C#N)c1CC
InChIInChI=1S/C11H13NOS2/c1-4-7-9(6-12)15-11(14-3)10(7)8(13)5-2/h4-5H2,1-3H3
InChIKeyAUPOHWPZAFUXHQ-UHFFFAOYSA-N
XLogP3.50
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile?
The IUPAC name of 3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile (CID 18314021) is 3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile.
What is the SMILES notation for 3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile?
The canonical SMILES for 3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile is CCC(=O)c1c(SC)sc(C#N)c1CC.
What is the InChIKey of 3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile?
The InChIKey is AUPOHWPZAFUXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS2/c1-4-7-9(6-12)15-11(14-3)10(7)8(13)5-2/h4-5H2,1-3H3.
What are the key properties of 3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile?
3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile has a molecular weight of 239.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methylsulfanyl-4-propanoylthiophene-2-carbonitrile is sourced from PubChem (CID 18314021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).