[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol

C9H7F3N2S — CID 135041578

IUPAC[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol
SMILESFC(F)(F)C1(c2cccc(CS)c2)N=N1
InChIInChI=1S/C9H7F3N2S/c10-9(11,12)8(13-14-8)7-3-1-2-6(4-7)5-15/h1-4,15H,5H2
InChIKeyMMZHHIJTDMXINN-UHFFFAOYSA-N
MW232.23 g/mol
LogP3.30
Rot. Bonds2

About [3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol

[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol (PubChem CID 135041578) has the molecular formula C9H7F3N2S and a molecular weight of 232.23 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol
PubChem CID135041578
Molecular FormulaC9H7F3N2S
Molecular Weight232.23 g/mol
Exact Mass232.03
IUPAC Name[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol
SMILESFC(F)(F)C1(c2cccc(CS)c2)N=N1
InChIInChI=1S/C9H7F3N2S/c10-9(11,12)8(13-14-8)7-3-1-2-6(4-7)5-15/h1-4,15H,5H2
InChIKeyMMZHHIJTDMXINN-UHFFFAOYSA-N
XLogP3.30
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Trifluoromethyl-3-phenyldiazirine
CID 11116743
3-(4-iodophenyl)-3-(trifluoromethyl)-3H-diazirine
CID 11674013
1-(Azidomethyl)-3-(trifluoromethyl)benzene
CID 21282668
3-(Trifluoromethyl)-3-(3-iodophenyl)diazirine
CID 123866
3-(4-Tolyl)-3-(trifluoromethyl)diazirine
CID 137345
4-[(Trifluoromethyl)-3h-diazirin-3-yl]styrene
CID 13063195
3-(4-Fluorophenyl)-3-(trifluoromethyl)-3H-diazirine
CID 133062094
(3-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenyl)methanamine hydrochloride
CID 137832724
3-Fluoromethyl-3-phenyldiazirine
CID 129817263
3H-Diazirine, 3-[3-(bromomethyl)phenyl]-3-(trifluoromethyl)-
CID 21069850
Benzenemethanamine, 3-[3-(trifluoromethyl)-3H-diazirin-3-yl]-
CID 21069851
3-(m-tolyl)-3-(trifluoromethyl)-3H-diazirine
CID 21069869

Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol?
The IUPAC name of [3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol (CID 135041578) is [3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol.
What is the SMILES notation for [3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol?
The canonical SMILES for [3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol is FC(F)(F)C1(c2cccc(CS)c2)N=N1.
What is the InChIKey of [3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol?
The InChIKey is MMZHHIJTDMXINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2S/c10-9(11,12)8(13-14-8)7-3-1-2-6(4-7)5-15/h1-4,15H,5H2.
What are the key properties of [3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol?
[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol has a molecular weight of 232.23 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methanethiol is sourced from PubChem (CID 135041578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).