1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C9H11F5OS — CID 101391813

IUPAC1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@H]1[C@H](S(F)(F)(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H11F5OS/c1-5(15)8-6-2-3-7(4-6)9(8)16(10,11,12,13)14/h2-3,6-9H,4H2,1H3/t6-,7+,8-,9-/m1/s1
InChIKeyVHWYPASVURRPFN-BZNPZCIMSA-N
MW262.24 g/mol
LogP4.06
Rot. Bonds2

About 1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 101391813) has the molecular formula C9H11F5OS and a molecular weight of 262.24 g/mol. Its IUPAC name is 1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID101391813
Molecular FormulaC9H11F5OS
Molecular Weight262.24 g/mol
Exact Mass262.05
IUPAC Name1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@H]1[C@H](S(F)(F)(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H11F5OS/c1-5(15)8-6-2-3-7(4-6)9(8)16(10,11,12,13)14/h2-3,6-9H,4H2,1H3/t6-,7+,8-,9-/m1/s1
InChIKeyVHWYPASVURRPFN-BZNPZCIMSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 101391813) is 1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is CC(=O)[C@H]1[C@H](S(F)(F)(F)(F)F)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is VHWYPASVURRPFN-BZNPZCIMSA-N. The full InChI is InChI=1S/C9H11F5OS/c1-5(15)8-6-2-3-7(4-6)9(8)16(10,11,12,13)14/h2-3,6-9H,4H2,1H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of 1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 262.24 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R,4R)-3-(pentafluoro-λ6-sulfanyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 101391813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).