1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone

C15H18OS — CID 11242052

IUPAC1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2CC[C@]21Sc1ccccc1
InChIInChI=1S/C15H18OS/c1-11(16)14-8-7-12-9-10-15(12,14)17-13-5-3-2-4-6-13/h2-6,12,14H,7-10H2,1H3/t12-,14+,15-/m0/s1
InChIKeyCCLIZQOVTSMVMN-CFVMTHIKSA-N
MW246.37 g/mol
LogP3.93
Rot. Bonds3

About 1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone

1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone (PubChem CID 11242052) has the molecular formula C15H18OS and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone
PubChem CID11242052
Molecular FormulaC15H18OS
Molecular Weight246.37 g/mol
Exact Mass246.11
IUPAC Name1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2CC[C@]21Sc1ccccc1
InChIInChI=1S/C15H18OS/c1-11(16)14-8-7-12-9-10-15(12,14)17-13-5-3-2-4-6-13/h2-6,12,14H,7-10H2,1H3/t12-,14+,15-/m0/s1
InChIKeyCCLIZQOVTSMVMN-CFVMTHIKSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone?
The IUPAC name of 1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone (CID 11242052) is 1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone?
The canonical SMILES for 1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone is CC(=O)[C@H]1CC[C@H]2CC[C@]21Sc1ccccc1.
What is the InChIKey of 1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone?
The InChIKey is CCLIZQOVTSMVMN-CFVMTHIKSA-N. The full InChI is InChI=1S/C15H18OS/c1-11(16)14-8-7-12-9-10-15(12,14)17-13-5-3-2-4-6-13/h2-6,12,14H,7-10H2,1H3/t12-,14+,15-/m0/s1.
What are the key properties of 1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone?
1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone has a molecular weight of 246.37 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5S)-1-phenylsulfanyl-2-bicyclo[3.2.0]heptanyl]ethanone is sourced from PubChem (CID 11242052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).