2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride

C₇H₇ClF₃NS — CID 51064124

About 2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride

2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride (PubChem CID 51064124) has the molecular formula C₇H₇ClF₃NS and a molecular weight of 229.65 g/mol. Its IUPAC name is 2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride.

Molecular Properties

• Compound Name: 2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride
• PubChem CID: 51064124
• Molecular Formula: C₇H₇ClF₃NS
• Molecular Weight: 229.65 g/mol
• Exact Mass: 228.99
• IUPAC Name: 2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride
• SMILES: Nc1cc(C(F)(F)F)ccc1S.[Cl-].[H+]
• InChI: InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
• InChIKey: FIAGYDIJZOWVAB-UHFFFAOYSA-N
• XLogP: -0.31
• TPSA: 26.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	229.65
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride?

The IUPAC name of 2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride (CID 51064124) is 2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride.

What is the SMILES notation for 2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride?

The canonical SMILES for 2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride is Nc1cc(C(F)(F)F)ccc1S.[Cl-].[H+].

What is the InChIKey of 2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride?

The InChIKey is FIAGYDIJZOWVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H.

What are the key properties of 2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride?

2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride has a molecular weight of 229.65 g/mol, XLogP of -0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride is sourced from PubChem (CID 51064124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51064124 — identifiers, structure, computed properties (public domain)

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