ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate

C18H20O3S — CID 164684439

IUPACethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)sc(C(C)(C)C)cc1=O
InChIInChI=1S/C18H20O3S/c1-5-21-17(20)15-13(19)11-14(18(2,3)4)22-16(15)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3
InChIKeyFBKUZVREGUMJRB-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.25
Rot. Bonds3

About ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate

ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate (PubChem CID 164684439) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate
PubChem CID164684439
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Nameethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)sc(C(C)(C)C)cc1=O
InChIInChI=1S/C18H20O3S/c1-5-21-17(20)15-13(19)11-14(18(2,3)4)22-16(15)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3
InChIKeyFBKUZVREGUMJRB-UHFFFAOYSA-N
XLogP4.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(Z)-Ethyl 2-benzylidene-3-oxobutanoate
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Ethyl 2-benzylidene-3-oxobutanoate
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Cinnamyl 3-oxobutanoate
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(1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate
CID 90672019
2-Phenyl-4,5-dihydro-thiophene-3-carboxylic acid ethyl ester
CID 10444040
ethyl (E)-4-benzylsulfanylbut-2-enoate
CID 12155113
ethyl (2Z)-2-[(3-methylphenyl)methylidene]-3-oxobutanoate
CID 5388609
ethyl (2Z)-2-[(4-methylphenyl)methylidene]-3-oxobutanoate
CID 5388606
2-Ethylhexyl 2-acetyl-5-phenylpenta-2,4-dienoate
CID 20836251

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate (CID 164684439) is ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)sc(C(C)(C)C)cc1=O.
What is the InChIKey of ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate?
The InChIKey is FBKUZVREGUMJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-5-21-17(20)15-13(19)11-14(18(2,3)4)22-16(15)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate?
ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate is sourced from PubChem (CID 164684439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).