2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid

C9H8Cl3NO2S — CID 134117053

IUPAC2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid
SMILESO=C(O)CSCNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H8Cl3NO2S/c10-5-1-6(11)9(7(12)2-5)13-4-16-3-8(14)15/h1-2,13H,3-4H2,(H,14,15)
InChIKeyPGLSWFHJQOHIQD-UHFFFAOYSA-N
MW300.59 g/mol
LogP3.83
Rot. Bonds5

About 2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid

2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid (PubChem CID 134117053) has the molecular formula C9H8Cl3NO2S and a molecular weight of 300.59 g/mol. Its IUPAC name is 2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid
PubChem CID134117053
Molecular FormulaC9H8Cl3NO2S
Molecular Weight300.59 g/mol
Exact Mass298.93
IUPAC Name2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid
SMILESO=C(O)CSCNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H8Cl3NO2S/c10-5-1-6(11)9(7(12)2-5)13-4-16-3-8(14)15/h1-2,13H,3-4H2,(H,14,15)
InChIKeyPGLSWFHJQOHIQD-UHFFFAOYSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid (CID 134117053) is 2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid is O=C(O)CSCNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid?
The InChIKey is PGLSWFHJQOHIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3NO2S/c10-5-1-6(11)9(7(12)2-5)13-4-16-3-8(14)15/h1-2,13H,3-4H2,(H,14,15).
What are the key properties of 2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid?
2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid has a molecular weight of 300.59 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trichloroanilino)methylsulfanyl]acetic acid is sourced from PubChem (CID 134117053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).