3-(4-methylanilino)-2H-thiophen-5-one

C11H11NOS — CID 54440865

IUPAC3-(4-methylanilino)-2H-thiophen-5-one
SMILESCc1ccc(NC2=CC(=O)SC2)cc1
InChIInChI=1S/C11H11NOS/c1-8-2-4-9(5-3-8)12-10-6-11(13)14-7-10/h2-6,12H,7H2,1H3
InChIKeyWNZKQPPMZSSBTR-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.56
Rot. Bonds2

About 3-(4-methylanilino)-2H-thiophen-5-one

3-(4-methylanilino)-2H-thiophen-5-one (PubChem CID 54440865) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-(4-methylanilino)-2H-thiophen-5-one.

Molecular Properties

Compound Name3-(4-methylanilino)-2H-thiophen-5-one
PubChem CID54440865
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name3-(4-methylanilino)-2H-thiophen-5-one
SMILESCc1ccc(NC2=CC(=O)SC2)cc1
InChIInChI=1S/C11H11NOS/c1-8-2-4-9(5-3-8)12-10-6-11(13)14-7-10/h2-6,12H,7H2,1H3
InChIKeyWNZKQPPMZSSBTR-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)-2H-thiophen-5-one?
The IUPAC name of 3-(4-methylanilino)-2H-thiophen-5-one (CID 54440865) is 3-(4-methylanilino)-2H-thiophen-5-one.
What is the SMILES notation for 3-(4-methylanilino)-2H-thiophen-5-one?
The canonical SMILES for 3-(4-methylanilino)-2H-thiophen-5-one is Cc1ccc(NC2=CC(=O)SC2)cc1.
What is the InChIKey of 3-(4-methylanilino)-2H-thiophen-5-one?
The InChIKey is WNZKQPPMZSSBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-8-2-4-9(5-3-8)12-10-6-11(13)14-7-10/h2-6,12H,7H2,1H3.
What are the key properties of 3-(4-methylanilino)-2H-thiophen-5-one?
3-(4-methylanilino)-2H-thiophen-5-one has a molecular weight of 205.28 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)-2H-thiophen-5-one is sourced from PubChem (CID 54440865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).