6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione

C16H8ClF3N2O3S — CID 20525629

IUPAC6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione
SMILESO=c1nc(-c2ccccc2Cl)oc(=O)n1-c1ccc(C(F)(F)F)cc1S
InChIInChI=1S/C16H8ClF3N2O3S/c17-10-4-2-1-3-9(10)13-21-14(23)22(15(24)25-13)11-6-5-8(7-12(11)26)16(18,19)20/h1-7,26H
InChIKeyDUCDHMVIYHLKAL-UHFFFAOYSA-N
MW400.77 g/mol
LogP3.81
Rot. Bonds2

About 6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione

6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione (PubChem CID 20525629) has the molecular formula C16H8ClF3N2O3S and a molecular weight of 400.77 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione
PubChem CID20525629
Molecular FormulaC16H8ClF3N2O3S
Molecular Weight400.77 g/mol
Exact Mass399.99
IUPAC Name6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione
SMILESO=c1nc(-c2ccccc2Cl)oc(=O)n1-c1ccc(C(F)(F)F)cc1S
InChIInChI=1S/C16H8ClF3N2O3S/c17-10-4-2-1-3-9(10)13-21-14(23)22(15(24)25-13)11-6-5-8(7-12(11)26)16(18,19)20/h1-7,26H
InChIKeyDUCDHMVIYHLKAL-UHFFFAOYSA-N
XLogP3.81
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione (CID 20525629) is 6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione is O=c1nc(-c2ccccc2Cl)oc(=O)n1-c1ccc(C(F)(F)F)cc1S.
What is the InChIKey of 6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione?
The InChIKey is DUCDHMVIYHLKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3N2O3S/c17-10-4-2-1-3-9(10)13-21-14(23)22(15(24)25-13)11-6-5-8(7-12(11)26)16(18,19)20/h1-7,26H.
What are the key properties of 6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione?
6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione has a molecular weight of 400.77 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-[2-sulfanyl-4-(trifluoromethyl)phenyl]-1,3,5-oxadiazine-2,4-dione is sourced from PubChem (CID 20525629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).