methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate

C15H18O4S — CID 88603798

IUPACmethyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate
SMILESCOC(=O)C(=O)C(c1ccccc1)C(C)(C)C(=S)OC
InChIInChI=1S/C15H18O4S/c1-15(2,14(20)19-4)11(12(16)13(17)18-3)10-8-6-5-7-9-10/h5-9,11H,1-4H3
InChIKeyCMIZBUMTJGWCRJ-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.51
Rot. Bonds5

About methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate

methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate (PubChem CID 88603798) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate.

Molecular Properties

Compound Namemethyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate
PubChem CID88603798
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Namemethyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate
SMILESCOC(=O)C(=O)C(c1ccccc1)C(C)(C)C(=S)OC
InChIInChI=1S/C15H18O4S/c1-15(2,14(20)19-4)11(12(16)13(17)18-3)10-8-6-5-7-9-10/h5-9,11H,1-4H3
InChIKeyCMIZBUMTJGWCRJ-UHFFFAOYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate
CID 14069669
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CID 132597424
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
(2R)-3-hydroxy-3-methyl-2-phenylbutanoic acid
CID 10559714
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
3,3-dichloro-2-phenylbutanoic acid
CID 22472453
4-methoxy-3,3-dimethyl-4-phenylbutan-2-one
CID 10420523
3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride
CID 70203026
2-O-(benzhydrylamino) 1-O-methyl oxalate
CID 172828297
methyl (2R)-3,3-dimethyl-2-phenylheptanoate
CID 101030842

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate?
The IUPAC name of methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate (CID 88603798) is methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate.
What is the SMILES notation for methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate?
The canonical SMILES for methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate is COC(=O)C(=O)C(c1ccccc1)C(C)(C)C(=S)OC.
What is the InChIKey of methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate?
The InChIKey is CMIZBUMTJGWCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-15(2,14(20)19-4)11(12(16)13(17)18-3)10-8-6-5-7-9-10/h5-9,11H,1-4H3.
What are the key properties of methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate?
methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate has a molecular weight of 294.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate is sourced from PubChem (CID 88603798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).