4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile

C9H9NOS2 — CID 2820186

IUPAC4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1sc(C#N)c(C)c1C(C)=O
InChIInChI=1S/C9H9NOS2/c1-5-7(4-10)13-9(12-3)8(5)6(2)11/h1-3H3
InChIKeyOOTXSMCMTVEYLB-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.85
Rot. Bonds2

About 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile

4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile (PubChem CID 2820186) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
PubChem CID2820186
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1sc(C#N)c(C)c1C(C)=O
InChIInChI=1S/C9H9NOS2/c1-5-7(4-10)13-9(12-3)8(5)6(2)11/h1-3H3
InChIKeyOOTXSMCMTVEYLB-UHFFFAOYSA-N
XLogP2.85
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile?
The IUPAC name of 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile (CID 2820186) is 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile?
The canonical SMILES for 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile is CSc1sc(C#N)c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile?
The InChIKey is OOTXSMCMTVEYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2/c1-5-7(4-10)13-9(12-3)8(5)6(2)11/h1-3H3.
What are the key properties of 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile?
4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile has a molecular weight of 211.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 2820186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).