5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole

C17H16FNOS — CID 53317717

IUPAC5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc(C2=C(c3ccc(F)cc3)CC3CCC2S3)on1
InChIInChI=1S/C17H16FNOS/c1-10-8-15(20-19-10)17-14(9-13-6-7-16(17)21-13)11-2-4-12(18)5-3-11/h2-5,8,13,16H,6-7,9H2,1H3
InChIKeyUFADDGMNQWXMSK-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.70
Rot. Bonds2

About 5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole

5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole (PubChem CID 53317717) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole
PubChem CID53317717
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc(C2=C(c3ccc(F)cc3)CC3CCC2S3)on1
InChIInChI=1S/C17H16FNOS/c1-10-8-15(20-19-10)17-14(9-13-6-7-16(17)21-13)11-2-4-12(18)5-3-11/h2-5,8,13,16H,6-7,9H2,1H3
InChIKeyUFADDGMNQWXMSK-UHFFFAOYSA-N
XLogP4.70
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole (CID 53317717) is 5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole is Cc1cc(C2=C(c3ccc(F)cc3)CC3CCC2S3)on1.
What is the InChIKey of 5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole?
The InChIKey is UFADDGMNQWXMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c1-10-8-15(20-19-10)17-14(9-13-6-7-16(17)21-13)11-2-4-12(18)5-3-11/h2-5,8,13,16H,6-7,9H2,1H3.
What are the key properties of 5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole?
5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole has a molecular weight of 301.39 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 53317717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).