2-amino-4-(trichloromethyl)benzenethiol

C7H6Cl3NS — CID 22351796

IUPAC2-amino-4-(trichloromethyl)benzenethiol
SMILESNc1cc(C(Cl)(Cl)Cl)ccc1S
InChIInChI=1S/C7H6Cl3NS/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2
InChIKeyPTHLFBHWHFSRSL-UHFFFAOYSA-N
MW242.56 g/mol
LogP3.38
Rot. Bonds

About 2-amino-4-(trichloromethyl)benzenethiol

2-amino-4-(trichloromethyl)benzenethiol (PubChem CID 22351796) has the molecular formula C7H6Cl3NS and a molecular weight of 242.56 g/mol. Its IUPAC name is 2-amino-4-(trichloromethyl)benzenethiol.

Molecular Properties

Compound Name2-amino-4-(trichloromethyl)benzenethiol
PubChem CID22351796
Molecular FormulaC7H6Cl3NS
Molecular Weight242.56 g/mol
Exact Mass240.93
IUPAC Name2-amino-4-(trichloromethyl)benzenethiol
SMILESNc1cc(C(Cl)(Cl)Cl)ccc1S
InChIInChI=1S/C7H6Cl3NS/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2
InChIKeyPTHLFBHWHFSRSL-UHFFFAOYSA-N
XLogP3.38
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(trichloromethyl)benzenethiol?
The IUPAC name of 2-amino-4-(trichloromethyl)benzenethiol (CID 22351796) is 2-amino-4-(trichloromethyl)benzenethiol.
What is the SMILES notation for 2-amino-4-(trichloromethyl)benzenethiol?
The canonical SMILES for 2-amino-4-(trichloromethyl)benzenethiol is Nc1cc(C(Cl)(Cl)Cl)ccc1S.
What is the InChIKey of 2-amino-4-(trichloromethyl)benzenethiol?
The InChIKey is PTHLFBHWHFSRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl3NS/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2.
What are the key properties of 2-amino-4-(trichloromethyl)benzenethiol?
2-amino-4-(trichloromethyl)benzenethiol has a molecular weight of 242.56 g/mol, XLogP of 3.38, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(trichloromethyl)benzenethiol is sourced from PubChem (CID 22351796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).