2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid

C11H13NO2S — CID 103231470

IUPAC2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cccc(SC)c1)C(=O)O
InChIInChI=1S/C11H13NO2S/c1-8(11(13)14)7-12-9-4-3-5-10(6-9)15-2/h3-6,12H,1,7H2,2H3,(H,13,14)
InChIKeyPVYVENNVTONWQX-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.46
Rot. Bonds5

About 2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid

2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid (PubChem CID 103231470) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid
PubChem CID103231470
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cccc(SC)c1)C(=O)O
InChIInChI=1S/C11H13NO2S/c1-8(11(13)14)7-12-9-4-3-5-10(6-9)15-2/h3-6,12H,1,7H2,2H3,(H,13,14)
InChIKeyPVYVENNVTONWQX-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.46
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 2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid (CID 103231470) is 2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid is C=C(CNc1cccc(SC)c1)C(=O)O.
What is the InChIKey of 2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid?
The InChIKey is PVYVENNVTONWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-8(11(13)14)7-12-9-4-3-5-10(6-9)15-2/h3-6,12H,1,7H2,2H3,(H,13,14).
What are the key properties of 2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid?
2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid has a molecular weight of 223.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfanylanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103231470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).