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

C7H7ClF3NS — CID 51064124

IUPAC2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride
SMILESNc1cc(C(F)(F)F)ccc1S.[Cl-].[H+]
InChIInChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
InChIKeyFIAGYDIJZOWVAB-UHFFFAOYSA-N
MW229.65 g/mol
LogP-0.31
Rot. Bonds

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 Name2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride
PubChem CID51064124
Molecular FormulaC7H7ClF3NS
Molecular Weight229.65 g/mol
Exact Mass228.99
IUPAC Name2-amino-4-(trifluoromethyl)benzenethiol;hydron;chloride
SMILESNc1cc(C(F)(F)F)ccc1S.[Cl-].[H+]
InChIInChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
InChIKeyFIAGYDIJZOWVAB-UHFFFAOYSA-N
XLogP-0.31
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.65
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).