dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate

C15H16O5S — CID 132933445

IUPACdimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccccc2)SCC1=O
InChIInChI=1S/C15H16O5S/c1-19-13(17)15(14(18)20-2)8-11(21-9-12(15)16)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyRWNQULFKIMPFOW-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.77
Rot. Bonds3

About dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate

dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate (PubChem CID 132933445) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate
PubChem CID132933445
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Namedimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccccc2)SCC1=O
InChIInChI=1S/C15H16O5S/c1-19-13(17)15(14(18)20-2)8-11(21-9-12(15)16)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyRWNQULFKIMPFOW-UHFFFAOYSA-N
XLogP1.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 102133366
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CID 44612781
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
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dimethyl 2-benzoylcyclopent-2-ene-1,1-dicarboxylate
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dimethyl 4-(4-methoxyphenyl)-2-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 154707286
trans-methyl (1R,2S)-2-phenyl-1-thiophen-3-ylcyclopropane-1-carboxylate
CID 11097247
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
trans-methyl (1S,2R)-2-phenyl-1-tri(propan-2-yl)silylcyclopropane-1-carboxylate
CID 102019751
methyl (2S,4S)-2-methyl-4-phenylpyrrolidine-2-carboxylate
CID 86592479
trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
CID 16726888
cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate?
The IUPAC name of dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate (CID 132933445) is dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate?
The canonical SMILES for dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2ccccc2)SCC1=O.
What is the InChIKey of dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate?
The InChIKey is RWNQULFKIMPFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-19-13(17)15(14(18)20-2)8-11(21-9-12(15)16)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate?
dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-oxo-2-phenylthiane-4,4-dicarboxylate is sourced from PubChem (CID 132933445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).