4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one

C20H17F3O2S — CID 139563025

IUPAC4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one
SMILESC=C(CCC(=O)c1cccc(C(F)(F)F)c1)c1ccc2c(c1)SCCO2
InChIInChI=1S/C20H17F3O2S/c1-13(14-6-8-18-19(12-14)26-10-9-25-18)5-7-17(24)15-3-2-4-16(11-15)20(21,22)23/h2-4,6,8,11-12H,1,5,7,9-10H2
InChIKeyHWSRTTPURRLUTD-UHFFFAOYSA-N
MW378.42 g/mol
LogP5.87
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one

4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one (PubChem CID 139563025) has the molecular formula C20H17F3O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one
PubChem CID139563025
Molecular FormulaC20H17F3O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one
SMILESC=C(CCC(=O)c1cccc(C(F)(F)F)c1)c1ccc2c(c1)SCCO2
InChIInChI=1S/C20H17F3O2S/c1-13(14-6-8-18-19(12-14)26-10-9-25-18)5-7-17(24)15-3-2-4-16(11-15)20(21,22)23/h2-4,6,8,11-12H,1,5,7,9-10H2
InChIKeyHWSRTTPURRLUTD-UHFFFAOYSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one (CID 139563025) is 4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one is C=C(CCC(=O)c1cccc(C(F)(F)F)c1)c1ccc2c(c1)SCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one?
The InChIKey is HWSRTTPURRLUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O2S/c1-13(14-6-8-18-19(12-14)26-10-9-25-18)5-7-17(24)15-3-2-4-16(11-15)20(21,22)23/h2-4,6,8,11-12H,1,5,7,9-10H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one?
4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one has a molecular weight of 378.42 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one is sourced from PubChem (CID 139563025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).