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

C18H20O3S — CID 164686113

IUPACethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate
SMILESCCCCc1cc(=O)c(C(=O)OCC)c(-c2ccccc2)s1
InChIInChI=1S/C18H20O3S/c1-3-5-11-14-12-15(19)16(18(20)21-4-2)17(22-14)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3
InChIKeyXMAOWQMABQKMQL-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.29
Rot. Bonds6

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

ethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate (PubChem CID 164686113) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is ethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate
PubChem CID164686113
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Nameethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate
SMILESCCCCc1cc(=O)c(C(=O)OCC)c(-c2ccccc2)s1
InChIInChI=1S/C18H20O3S/c1-3-5-11-14-12-15(19)16(18(20)21-4-2)17(22-14)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3
InChIKeyXMAOWQMABQKMQL-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate?
The IUPAC name of ethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate (CID 164686113) is ethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate.
What is the SMILES notation for ethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate?
The canonical SMILES for ethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate is CCCCc1cc(=O)c(C(=O)OCC)c(-c2ccccc2)s1.
What is the InChIKey of ethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate?
The InChIKey is XMAOWQMABQKMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-3-5-11-14-12-15(19)16(18(20)21-4-2)17(22-14)13-9-7-6-8-10-13/h6-10,12H,3-5,11H2,1-2H3.
What are the key properties of ethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate?
ethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate is sourced from PubChem (CID 164686113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).