3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol

C10H10F3NS — CID 169455779

IUPAC3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol
SMILESNc1ccc(C(F)(F)F)cc1C=CCS
InChIInChI=1S/C10H10F3NS/c11-10(12,13)8-3-4-9(14)7(6-8)2-1-5-15/h1-4,6,15H,5,14H2
InChIKeyPWGCINZRSBBLGZ-UHFFFAOYSA-N
MW233.26 g/mol
LogP3.23
Rot. Bonds2

About 3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol

3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol (PubChem CID 169455779) has the molecular formula C10H10F3NS and a molecular weight of 233.26 g/mol. Its IUPAC name is 3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol
PubChem CID169455779
Molecular FormulaC10H10F3NS
Molecular Weight233.26 g/mol
Exact Mass233.05
IUPAC Name3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol
SMILESNc1ccc(C(F)(F)F)cc1C=CCS
InChIInChI=1S/C10H10F3NS/c11-10(12,13)8-3-4-9(14)7(6-8)2-1-5-15/h1-4,6,15H,5,14H2
InChIKeyPWGCINZRSBBLGZ-UHFFFAOYSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 53.23
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'}

Analyze 3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol?
The IUPAC name of 3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol (CID 169455779) is 3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol?
The canonical SMILES for 3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol is Nc1ccc(C(F)(F)F)cc1C=CCS.
What is the InChIKey of 3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol?
The InChIKey is PWGCINZRSBBLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NS/c11-10(12,13)8-3-4-9(14)7(6-8)2-1-5-15/h1-4,6,15H,5,14H2.
What are the key properties of 3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol?
3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol has a molecular weight of 233.26 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol is sourced from PubChem (CID 169455779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).