5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one

C9H4F3NOS2 — CID 124928452

IUPAC5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)ss1
InChIInChI=1S/C9H4F3NOS2/c10-9(11,12)6-3-1-5(2-4-6)7-13-8(14)16-15-7/h1-4H
InChIKeyYUAMPXUDEJICLN-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.25
Rot. Bonds1

About 5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one

5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one (PubChem CID 124928452) has the molecular formula C9H4F3NOS2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one
PubChem CID124928452
Molecular FormulaC9H4F3NOS2
Molecular Weight263.27 g/mol
Exact Mass262.97
IUPAC Name5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)ss1
InChIInChI=1S/C9H4F3NOS2/c10-9(11,12)6-3-1-5(2-4-6)7-13-8(14)16-15-7/h1-4H
InChIKeyYUAMPXUDEJICLN-UHFFFAOYSA-N
XLogP3.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one (CID 124928452) is 5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one is O=c1nc(-c2ccc(C(F)(F)F)cc2)ss1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one?
The InChIKey is YUAMPXUDEJICLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NOS2/c10-9(11,12)6-3-1-5(2-4-6)7-13-8(14)16-15-7/h1-4H.
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one?
5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one has a molecular weight of 263.27 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one is sourced from PubChem (CID 124928452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).