3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride

C7H7ClF3NS — CID 18468215

IUPAC3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride
SMILESCl.Nc1cc(S)cc(C(F)(F)F)c1
InChIInChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-5(11)3-6(12)2-4;/h1-3,12H,11H2;1H
InChIKeyPGHNTDHYQFRGFY-UHFFFAOYSA-N
MW229.65 g/mol
LogP3.00
Rot. Bonds

About 3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride

3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride (PubChem CID 18468215) has the molecular formula C7H7ClF3NS and a molecular weight of 229.65 g/mol. Its IUPAC name is 3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride.

Molecular Properties

Compound Name3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride
PubChem CID18468215
Molecular FormulaC7H7ClF3NS
Molecular Weight229.65 g/mol
Exact Mass228.99
IUPAC Name3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride
SMILESCl.Nc1cc(S)cc(C(F)(F)F)c1
InChIInChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-5(11)3-6(12)2-4;/h1-3,12H,11H2;1H
InChIKeyPGHNTDHYQFRGFY-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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 3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride?
The IUPAC name of 3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride (CID 18468215) is 3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride.
What is the SMILES notation for 3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride?
The canonical SMILES for 3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride is Cl.Nc1cc(S)cc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride?
The InChIKey is PGHNTDHYQFRGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-5(11)3-6(12)2-4;/h1-3,12H,11H2;1H.
What are the key properties of 3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride?
3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride has a molecular weight of 229.65 g/mol, XLogP of 3.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(trifluoromethyl)benzenethiol;hydrochloride is sourced from PubChem (CID 18468215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).