dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate

C13H14O7S — CID 14594801

IUPACdimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
SMILESCOC(=O)/C=C(/SCc1cc(OC)cc(=O)o1)C(=O)OC
InChIInChI=1S/C13H14O7S/c1-17-8-4-9(20-12(15)5-8)7-21-10(13(16)19-3)6-11(14)18-2/h4-6H,7H2,1-3H3/b10-6+
InChIKeyCCNWZWDDRUUTDW-UXBLZVDNSA-N
MW314.32 g/mol
LogP1.11
Rot. Bonds6

About dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate

dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate (PubChem CID 14594801) has the molecular formula C13H14O7S and a molecular weight of 314.32 g/mol. Its IUPAC name is dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
PubChem CID14594801
Molecular FormulaC13H14O7S
Molecular Weight314.32 g/mol
Exact Mass314.05
IUPAC Namedimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
SMILESCOC(=O)/C=C(/SCc1cc(OC)cc(=O)o1)C(=O)OC
InChIInChI=1S/C13H14O7S/c1-17-8-4-9(20-12(15)5-8)7-21-10(13(16)19-3)6-11(14)18-2/h4-6H,7H2,1-3H3/b10-6+
InChIKeyCCNWZWDDRUUTDW-UXBLZVDNSA-N
XLogP1.11
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate with MolForge

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Related Compounds

6-(4-Methylsulfanylpenta-1,2,3-trienyl)pyran-2-one
CID 101415107
Ethylthio-2,4,6-decatrien-8-yn-4-olide
CID 129685420
4-Methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one
CID 14594797
4-Methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one
CID 14594798
4-Methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one
CID 14594799
dimethyl (Z)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
CID 14594800
4-Hydroxy-6-methyl-3-(2-methylsulfanylethylsulfanyl)pyran-2-one
CID 54727915
3-Ethylthio-4-hydroxy-6-methyl-2-pyrone
CID 54731453
3-Isopropylthio-4-hydroxy-6-methyl-2-pyrone
CID 54737969
3-Allylthio-4-hydroxy-6-methyl-2-pyrone
CID 54738346
2-(1-Penta-2,4-dienoyloxyethylsulfanyl)acetic acid
CID 87962077
(2-acetylsulfanyl-2H-pyran-4-yl) acetate
CID 88001239

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate (CID 14594801) is dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate is COC(=O)/C=C(/SCc1cc(OC)cc(=O)o1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate?
The InChIKey is CCNWZWDDRUUTDW-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H14O7S/c1-17-8-4-9(20-12(15)5-8)7-21-10(13(16)19-3)6-11(14)18-2/h4-6H,7H2,1-3H3/b10-6+.
What are the key properties of dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate?
dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate has a molecular weight of 314.32 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate is sourced from PubChem (CID 14594801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).