4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol

C8H5F3N2S — CID 169246529

IUPAC4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol
SMILESFC(F)(F)C1(c2ccc(S)cc2)N=N1
InChIInChI=1S/C8H5F3N2S/c9-8(10,11)7(12-13-7)5-1-3-6(14)4-2-5/h1-4,14H
InChIKeyHVTFXNQSCGVTNU-UHFFFAOYSA-N
MW218.20 g/mol
LogP3.16
Rot. Bonds1

About 4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol

4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol (PubChem CID 169246529) has the molecular formula C8H5F3N2S and a molecular weight of 218.20 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol
PubChem CID169246529
Molecular FormulaC8H5F3N2S
Molecular Weight218.20 g/mol
Exact Mass218.01
IUPAC Name4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol
SMILESFC(F)(F)C1(c2ccc(S)cc2)N=N1
InChIInChI=1S/C8H5F3N2S/c9-8(10,11)7(12-13-7)5-1-3-6(14)4-2-5/h1-4,14H
InChIKeyHVTFXNQSCGVTNU-UHFFFAOYSA-N
XLogP3.16
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol with MolForge

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

Launch Full Analysis

Related Compounds

1-(1-Azidoethyl)-4-(pentafluorothio)benzene
CID 122549982
3-Trifluoromethyl-3-phenyldiazirine
CID 11116743
3-(4-iodophenyl)-3-(trifluoromethyl)-3H-diazirine
CID 11674013
3-(Trifluoromethyl)-3-(3-iodophenyl)diazirine
CID 123866
4-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzene-1-sulfonamide
CID 102423207
3-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzene-1-sulfonyl chloride
CID 122480740
4-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzene-1-sulfonyl chloride
CID 131387026
4-[(Trifluoromethyl)-3h-diazirin-3-yl]styrene
CID 13063195
3-(4-Fluorophenyl)-3-(trifluoromethyl)-3H-diazirine
CID 133062094
3-Fluoromethyl-3-phenyldiazirine
CID 129817263
[3-[3-(Trifluoromethyl)diazirin-3-yl]phenyl]methanethiol
CID 135041578
3-(4-Methylsulfinylphenyl)-3-(trifluoromethyl)diazirine
CID 11128642

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol?
The IUPAC name of 4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol (CID 169246529) is 4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol.
What is the SMILES notation for 4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol?
The canonical SMILES for 4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol is FC(F)(F)C1(c2ccc(S)cc2)N=N1.
What is the InChIKey of 4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol?
The InChIKey is HVTFXNQSCGVTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2S/c9-8(10,11)7(12-13-7)5-1-3-6(14)4-2-5/h1-4,14H.
What are the key properties of 4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol?
4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol has a molecular weight of 218.20 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)diazirin-3-yl]benzenethiol is sourced from PubChem (CID 169246529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).