3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole

C17H19NOS — CID 53320651

IUPAC3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
SMILESCc1cc([C@@H]2C3CCC(C[C@@H]2c2ccccc2)S3)on1
InChIInChI=1S/C17H19NOS/c1-11-9-15(19-18-11)17-14(12-5-3-2-4-6-12)10-13-7-8-16(17)20-13/h2-6,9,13-14,16-17H,7-8,10H2,1H3/t13?,14-,16?,17-/m1/s1
InChIKeyFXYSWUQDXHEYNK-VVBDHPJYSA-N
MW285.41 g/mol
LogP4.52
Rot. Bonds2

About 3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole

3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole (PubChem CID 53320651) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
PubChem CID53320651
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
SMILESCc1cc([C@@H]2C3CCC(C[C@@H]2c2ccccc2)S3)on1
InChIInChI=1S/C17H19NOS/c1-11-9-15(19-18-11)17-14(12-5-3-2-4-6-12)10-13-7-8-16(17)20-13/h2-6,9,13-14,16-17H,7-8,10H2,1H3/t13?,14-,16?,17-/m1/s1
InChIKeyFXYSWUQDXHEYNK-VVBDHPJYSA-N
XLogP4.52
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole (CID 53320651) is 3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole is Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccccc2)S3)on1.
What is the InChIKey of 3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
The InChIKey is FXYSWUQDXHEYNK-VVBDHPJYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-11-9-15(19-18-11)17-14(12-5-3-2-4-6-12)10-13-7-8-16(17)20-13/h2-6,9,13-14,16-17H,7-8,10H2,1H3/t13?,14-,16?,17-/m1/s1.
What are the key properties of 3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole?
3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole has a molecular weight of 285.41 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2R,3S)-3-phenyl-8-thiabicyclo[3.2.1]octan-2-yl]-1,2-oxazole is sourced from PubChem (CID 53320651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).