2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone

C16H16O2S — CID 25187087

IUPAC2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone
SMILESO=C(C[C@@H]1SC[C@@H]2C[C@H]3C=C[C@]21O3)c1ccccc1
InChIInChI=1S/C16H16O2S/c17-14(11-4-2-1-3-5-11)9-15-16-7-6-13(18-16)8-12(16)10-19-15/h1-7,12-13,15H,8-10H2/t12-,13+,15-,16-/m0/s1
InChIKeyXFVKCQAZVSNVBW-XRGAULLZSA-N
MW272.37 g/mol
LogP3.09
Rot. Bonds3

About 2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone

2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone (PubChem CID 25187087) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone
PubChem CID25187087
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone
SMILESO=C(C[C@@H]1SC[C@@H]2C[C@H]3C=C[C@]21O3)c1ccccc1
InChIInChI=1S/C16H16O2S/c17-14(11-4-2-1-3-5-11)9-15-16-7-6-13(18-16)8-12(16)10-19-15/h1-7,12-13,15H,8-10H2/t12-,13+,15-,16-/m0/s1
InChIKeyXFVKCQAZVSNVBW-XRGAULLZSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone (CID 25187087) is 2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone is O=C(C[C@@H]1SC[C@@H]2C[C@H]3C=C[C@]21O3)c1ccccc1.
What is the InChIKey of 2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone?
The InChIKey is XFVKCQAZVSNVBW-XRGAULLZSA-N. The full InChI is InChI=1S/C16H16O2S/c17-14(11-4-2-1-3-5-11)9-15-16-7-6-13(18-16)8-12(16)10-19-15/h1-7,12-13,15H,8-10H2/t12-,13+,15-,16-/m0/s1.
What are the key properties of 2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone?
2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone has a molecular weight of 272.37 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone is sourced from PubChem (CID 25187087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).