2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol

C16H12BrCl2F3S — CID 87987508

IUPAC2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol
SMILESCC(C)(S)c1cc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Br
InChIInChI=1S/C16H12BrCl2F3S/c1-15(2,23)10-5-8(3-4-11(10)17)14-12(18)6-9(7-13(14)19)16(20,21)22/h3-7,23H,1-2H3
InChIKeyRHHFLLAPXNLPCI-UHFFFAOYSA-N
MW444.14 g/mol
LogP7.61
Rot. Bonds2

About 2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol

2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol (PubChem CID 87987508) has the molecular formula C16H12BrCl2F3S and a molecular weight of 444.14 g/mol. Its IUPAC name is 2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol.

Molecular Properties

Compound Name2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol
PubChem CID87987508
Molecular FormulaC16H12BrCl2F3S
Molecular Weight444.14 g/mol
Exact Mass441.92
IUPAC Name2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol
SMILESCC(C)(S)c1cc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Br
InChIInChI=1S/C16H12BrCl2F3S/c1-15(2,23)10-5-8(3-4-11(10)17)14-12(18)6-9(7-13(14)19)16(20,21)22/h3-7,23H,1-2H3
InChIKeyRHHFLLAPXNLPCI-UHFFFAOYSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.14
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-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 2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol?
The IUPAC name of 2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol (CID 87987508) is 2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol.
What is the SMILES notation for 2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol?
The canonical SMILES for 2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol is CC(C)(S)c1cc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol?
The InChIKey is RHHFLLAPXNLPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2F3S/c1-15(2,23)10-5-8(3-4-11(10)17)14-12(18)6-9(7-13(14)19)16(20,21)22/h3-7,23H,1-2H3.
What are the key properties of 2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol?
2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol has a molecular weight of 444.14 g/mol, XLogP of 7.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]propane-2-thiol is sourced from PubChem (CID 87987508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).