(Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid

C12H15NO2S — CID 103231448

IUPAC(Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid
SMILESCSc1cccc(NC/C=C(/C)C(=O)O)c1
InChIInChI=1S/C12H15NO2S/c1-9(12(14)15)6-7-13-10-4-3-5-11(8-10)16-2/h3-6,8,13H,7H2,1-2H3,(H,14,15)/b9-6-
InChIKeyKRXYPRHJMPSINF-TWGQIWQCSA-N
MW237.32 g/mol
LogP2.85
Rot. Bonds5

About (Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid

(Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid (PubChem CID 103231448) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid
PubChem CID103231448
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid
SMILESCSc1cccc(NC/C=C(/C)C(=O)O)c1
InChIInChI=1S/C12H15NO2S/c1-9(12(14)15)6-7-13-10-4-3-5-11(8-10)16-2/h3-6,8,13H,7H2,1-2H3,(H,14,15)/b9-6-
InChIKeyKRXYPRHJMPSINF-TWGQIWQCSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid (CID 103231448) is (Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid is CSc1cccc(NC/C=C(/C)C(=O)O)c1.
What is the InChIKey of (Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid?
The InChIKey is KRXYPRHJMPSINF-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(12(14)15)6-7-13-10-4-3-5-11(8-10)16-2/h3-6,8,13H,7H2,1-2H3,(H,14,15)/b9-6-.
What are the key properties of (Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid?
(Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid has a molecular weight of 237.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid is sourced from PubChem (CID 103231448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).