1-(disulfanyl)-2-(trifluoromethoxy)benzene

C7H5F3OS2 — CID 123879535

IUPAC1-(disulfanyl)-2-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccccc1SS
InChIInChI=1S/C7H5F3OS2/c8-7(9,10)11-5-3-1-2-4-6(5)13-12/h1-4,12H
InChIKeyOVRUNVHWRGMELG-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.52
Rot. Bonds2

About 1-(disulfanyl)-2-(trifluoromethoxy)benzene

1-(disulfanyl)-2-(trifluoromethoxy)benzene (PubChem CID 123879535) has the molecular formula C7H5F3OS2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-(disulfanyl)-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(disulfanyl)-2-(trifluoromethoxy)benzene
PubChem CID123879535
Molecular FormulaC7H5F3OS2
Molecular Weight226.24 g/mol
Exact Mass225.97
IUPAC Name1-(disulfanyl)-2-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccccc1SS
InChIInChI=1S/C7H5F3OS2/c8-7(9,10)11-5-3-1-2-4-6(5)13-12/h1-4,12H
InChIKeyOVRUNVHWRGMELG-UHFFFAOYSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(disulfanyl)-2-(trifluoromethoxy)benzene 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

S-[2-(trifluoromethoxy)phenyl] ethanethioate
CID 125471117
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
2-(trifluoromethoxy)benzenethiolate
CID 6933712
(S)-chloro-[2-(trifluoromethoxy)phenyl]methanol
CID 130359004
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]aniline
CID 87491554
O-[2-(trifluoromethoxy)phenyl]hydroxylamine;hydrochloride
CID 162421871
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
1-(disulfanyl)-3-(trifluoromethoxy)pyridin-2-one
CID 175619856
(1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249788
(1R)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171243055
phenyl-[2-(trifluoromethoxy)phenyl]methanol
CID 62789776

Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-(disulfanyl)-2-(trifluoromethoxy)benzene (CID 123879535) is 1-(disulfanyl)-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(disulfanyl)-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(disulfanyl)-2-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccccc1SS.
What is the InChIKey of 1-(disulfanyl)-2-(trifluoromethoxy)benzene?
The InChIKey is OVRUNVHWRGMELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3OS2/c8-7(9,10)11-5-3-1-2-4-6(5)13-12/h1-4,12H.
What are the key properties of 1-(disulfanyl)-2-(trifluoromethoxy)benzene?
1-(disulfanyl)-2-(trifluoromethoxy)benzene has a molecular weight of 226.24 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 123879535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).