5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one

C10H7F3N2O2S — CID 19106486

IUPAC5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESO=C1NN=C(c2ccccc2OC(F)(F)F)CS1
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)17-8-4-2-1-3-6(8)7-5-18-9(16)15-14-7/h1-4H,5H2,(H,15,16)
InChIKeyUQPICTMGELAOPM-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.75
Rot. Bonds2

About 5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one

5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one (PubChem CID 19106486) has the molecular formula C10H7F3N2O2S and a molecular weight of 276.24 g/mol. Its IUPAC name is 5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
PubChem CID19106486
Molecular FormulaC10H7F3N2O2S
Molecular Weight276.24 g/mol
Exact Mass276.02
IUPAC Name5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILESO=C1NN=C(c2ccccc2OC(F)(F)F)CS1
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)17-8-4-2-1-3-6(8)7-5-18-9(16)15-14-7/h1-4H,5H2,(H,15,16)
InChIKeyUQPICTMGELAOPM-UHFFFAOYSA-N
XLogP2.75
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
3,4,5-tris[2-(trifluoromethoxy)phenyl]pyridine
CID 134622953
1,3-difluoro-2-[2-(trifluoromethoxy)phenyl]benzene
CID 22617307
2-methyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyridin-4-one
CID 133091499
3-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-1H-pyridin-2-one
CID 133091691
6-methyl-3-[2-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091598
5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid
CID 102725111
5-iodo-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 66313546
4-methoxy-6-[2-(trifluoromethoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 106514778
6-methyl-3,5-bis[2-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091442
5-(3,4,5-trimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 13365852
2-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-1H-pyridin-4-one
CID 133091724

Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one (CID 19106486) is 5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one is O=C1NN=C(c2ccccc2OC(F)(F)F)CS1.
What is the InChIKey of 5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
The InChIKey is UQPICTMGELAOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2S/c11-10(12,13)17-8-4-2-1-3-6(8)7-5-18-9(16)15-14-7/h1-4H,5H2,(H,15,16).
What are the key properties of 5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one?
5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one has a molecular weight of 276.24 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 19106486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).