(5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone

C16H14F3NO3S — CID 54406836

IUPAC(5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone
SMILESCCS(=O)c1ccc(C(=O)c2cnoc2C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO3S/c1-2-24(22)10-5-6-11(13(7-10)16(17,18)19)14(21)12-8-20-23-15(12)9-3-4-9/h5-9H,2-4H2,1H3
InChIKeyVRHMDFNHRWWRRB-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.93
Rot. Bonds5

About (5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone

(5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone (PubChem CID 54406836) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone
PubChem CID54406836
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name(5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone
SMILESCCS(=O)c1ccc(C(=O)c2cnoc2C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO3S/c1-2-24(22)10-5-6-11(13(7-10)16(17,18)19)14(21)12-8-20-23-15(12)9-3-4-9/h5-9H,2-4H2,1H3
InChIKeyVRHMDFNHRWWRRB-UHFFFAOYSA-N
XLogP3.93
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone (CID 54406836) is (5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone is CCS(=O)c1ccc(C(=O)c2cnoc2C2CC2)c(C(F)(F)F)c1.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is VRHMDFNHRWWRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c1-2-24(22)10-5-6-11(13(7-10)16(17,18)19)14(21)12-8-20-23-15(12)9-3-4-9/h5-9H,2-4H2,1H3.
What are the key properties of (5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone?
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 357.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 54406836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).