methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate

C15H18O3S — CID 134923992

IUPACmethyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate
SMILESCOC(=O)[C@]1([C@@H](C)c2ccccc2)CC=CCS1=O
InChIInChI=1S/C15H18O3S/c1-12(13-8-4-3-5-9-13)15(14(16)18-2)10-6-7-11-19(15)17/h3-9,12H,10-11H2,1-2H3/t12-,15+,19?/m0/s1
InChIKeyFRXGTWXDKNVCJI-AYCXODBUSA-N
MW278.37 g/mol
LogP2.41
Rot. Bonds3

About methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate

methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134923992) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134923992
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Namemethyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate
SMILESCOC(=O)[C@]1([C@@H](C)c2ccccc2)CC=CCS1=O
InChIInChI=1S/C15H18O3S/c1-12(13-8-4-3-5-9-13)15(14(16)18-2)10-6-7-11-19(15)17/h3-9,12H,10-11H2,1-2H3/t12-,15+,19?/m0/s1
InChIKeyFRXGTWXDKNVCJI-AYCXODBUSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[(Acetylthio)methyl]-3-phenylpropionic Acid
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CID 44422768
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
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CID 44422778

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate (CID 134923992) is methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate is COC(=O)[C@]1([C@@H](C)c2ccccc2)CC=CCS1=O.
What is the InChIKey of methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is FRXGTWXDKNVCJI-AYCXODBUSA-N. The full InChI is InChI=1S/C15H18O3S/c1-12(13-8-4-3-5-9-13)15(14(16)18-2)10-6-7-11-19(15)17/h3-9,12H,10-11H2,1-2H3/t12-,15+,19?/m0/s1.
What are the key properties of methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate?
methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 278.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-1-oxo-6-[(1S)-1-phenylethyl]-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134923992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).