2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole

C17H11F7N2OS — CID 90338146

IUPAC2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole
SMILESCCSc1cccnc1-c1nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2o1
InChIInChI=1S/C17H11F7N2OS/c1-2-28-12-4-3-7-25-13(12)14-26-10-6-5-9(8-11(10)27-14)15(18,16(19,20)21)17(22,23)24/h3-8H,2H2,1H3
InChIKeyUNQKKEJVBPJTLK-UHFFFAOYSA-N
MW424.34 g/mol
LogP6.29
Rot. Bonds4

About 2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole

2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole (PubChem CID 90338146) has the molecular formula C17H11F7N2OS and a molecular weight of 424.34 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole
PubChem CID90338146
Molecular FormulaC17H11F7N2OS
Molecular Weight424.34 g/mol
Exact Mass424.05
IUPAC Name2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole
SMILESCCSc1cccnc1-c1nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2o1
InChIInChI=1S/C17H11F7N2OS/c1-2-28-12-4-3-7-25-13(12)14-26-10-6-5-9(8-11(10)27-14)15(18,16(19,20)21)17(22,23)24/h3-8H,2H2,1H3
InChIKeyUNQKKEJVBPJTLK-UHFFFAOYSA-N
XLogP6.29
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole (CID 90338146) is 2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole is CCSc1cccnc1-c1nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2o1.
What is the InChIKey of 2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole?
The InChIKey is UNQKKEJVBPJTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F7N2OS/c1-2-28-12-4-3-7-25-13(12)14-26-10-6-5-9(8-11(10)27-14)15(18,16(19,20)21)17(22,23)24/h3-8H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole?
2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole has a molecular weight of 424.34 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 90338146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).