ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate

C14H16O3S — CID 11832287

IUPACethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(Sc2ccccc2)C1
InChIInChI=1S/C14H16O3S/c1-3-16-14(15)12-9-13(17-10(12)2)18-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3
InChIKeyNAGRKMFROPZTOC-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.36
Rot. Bonds4

About ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate

ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate (PubChem CID 11832287) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate
PubChem CID11832287
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Nameethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(Sc2ccccc2)C1
InChIInChI=1S/C14H16O3S/c1-3-16-14(15)12-9-13(17-10(12)2)18-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3
InChIKeyNAGRKMFROPZTOC-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate (CID 11832287) is ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate is CCOC(=O)C1=C(C)OC(Sc2ccccc2)C1.
What is the InChIKey of ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is NAGRKMFROPZTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-3-16-14(15)12-9-13(17-10(12)2)18-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate?
ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 264.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-phenylsulfanyl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 11832287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).