3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile

C10H9NO2S2 — CID 139887539

IUPAC3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile
SMILESCSc1sc(C#N)c(C)c1C(=O)CC=O
InChIInChI=1S/C10H9NO2S2/c1-6-8(5-11)15-10(14-2)9(6)7(13)3-4-12/h4H,3H2,1-2H3
InChIKeyZKUKLUJKIFNCMG-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.42
Rot. Bonds4

About 3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile

3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile (PubChem CID 139887539) has the molecular formula C10H9NO2S2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile
PubChem CID139887539
Molecular FormulaC10H9NO2S2
Molecular Weight239.32 g/mol
Exact Mass239.01
IUPAC Name3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile
SMILESCSc1sc(C#N)c(C)c1C(=O)CC=O
InChIInChI=1S/C10H9NO2S2/c1-6-8(5-11)15-10(14-2)9(6)7(13)3-4-12/h4H,3H2,1-2H3
InChIKeyZKUKLUJKIFNCMG-UHFFFAOYSA-N
XLogP2.42
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile?
The IUPAC name of 3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile (CID 139887539) is 3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile?
The canonical SMILES for 3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile is CSc1sc(C#N)c(C)c1C(=O)CC=O.
What is the InChIKey of 3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile?
The InChIKey is ZKUKLUJKIFNCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S2/c1-6-8(5-11)15-10(14-2)9(6)7(13)3-4-12/h4H,3H2,1-2H3.
What are the key properties of 3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile?
3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile has a molecular weight of 239.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfanyl-4-(3-oxopropanoyl)thiophene-2-carbonitrile is sourced from PubChem (CID 139887539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).