ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate

C17H17BrO5S — CID 572985

IUPACethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)c1c(OC)cc(=O)oc1CBr
InChIInChI=1S/C17H17BrO5S/c1-3-22-17(20)16(24-11-7-5-4-6-8-11)15-12(21-2)9-14(19)23-13(15)10-18/h4-9,16H,3,10H2,1-2H3
InChIKeyPYPSICCTAZARHO-UHFFFAOYSA-N
MW413.29 g/mol
LogP3.94
Rot. Bonds7

About ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate

ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate (PubChem CID 572985) has the molecular formula C17H17BrO5S and a molecular weight of 413.29 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate
PubChem CID572985
Molecular FormulaC17H17BrO5S
Molecular Weight413.29 g/mol
Exact Mass412.00
IUPAC Nameethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)c1c(OC)cc(=O)oc1CBr
InChIInChI=1S/C17H17BrO5S/c1-3-22-17(20)16(24-11-7-5-4-6-8-11)15-12(21-2)9-14(19)23-13(15)10-18/h4-9,16H,3,10H2,1-2H3
InChIKeyPYPSICCTAZARHO-UHFFFAOYSA-N
XLogP3.94
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylic acid ethyl ester
CID 12586994
(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid
CID 10924793
Methyl 3-bromo-6-(4-fluorophenylthiomethyl)-3-methoxybenzoate
CID 67107753
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-(phenylthio)-, ethyl ester
CID 11832287
Ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
CID 15642673
methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate
CID 56641002
butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate
CID 13138987
Ethyl 2-(2-formyl-4-methoxy-6-oxopyran-3-yl)-2-phenylsulfanylacetate
CID 14198304
ethyl 2-[4-methoxy-6-oxo-2-[(E)-3-oxooct-1-enyl]pyran-3-yl]-2-phenylsulfanylacetate
CID 14594793
diethyl (2E)-2-[(E)-1-phenylsulfanylbut-2-enylidene]butanedioate
CID 19901304
Diethyl 2-(1-phenylsulfanylbut-2-enylidene)butanedioate
CID 53686573
2-Phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate
CID 70909259

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate (CID 572985) is ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate is CCOC(=O)C(Sc1ccccc1)c1c(OC)cc(=O)oc1CBr.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate?
The InChIKey is PYPSICCTAZARHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO5S/c1-3-22-17(20)16(24-11-7-5-4-6-8-11)15-12(21-2)9-14(19)23-13(15)10-18/h4-9,16H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate?
ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate has a molecular weight of 413.29 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-4-methoxy-6-oxopyran-3-yl]-2-phenylsulfanylacetate is sourced from PubChem (CID 572985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).