dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate

C14H14O6S — CID 54742632

IUPACdimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(O)c1ccccc1SC(C)=O
InChIInChI=1S/C14H14O6S/c1-8(15)21-10-7-5-4-6-9(10)12(16)11(13(17)19-2)14(18)20-3/h4-7,16H,1-3H3
InChIKeyVARCOCBWTLIOIU-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.94
Rot. Bonds4

About dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate

dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate (PubChem CID 54742632) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate
PubChem CID54742632
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Namedimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(O)c1ccccc1SC(C)=O
InChIInChI=1S/C14H14O6S/c1-8(15)21-10-7-5-4-6-9(10)12(16)11(13(17)19-2)14(18)20-3/h4-7,16H,1-3H3
InChIKeyVARCOCBWTLIOIU-UHFFFAOYSA-N
XLogP1.94
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate?
The IUPAC name of dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate (CID 54742632) is dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate is COC(=O)C(C(=O)OC)=C(O)c1ccccc1SC(C)=O.
What is the InChIKey of dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate?
The InChIKey is VARCOCBWTLIOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-8(15)21-10-7-5-4-6-9(10)12(16)11(13(17)19-2)14(18)20-3/h4-7,16H,1-3H3.
What are the key properties of dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate?
dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate has a molecular weight of 310.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-acetylsulfanylphenyl)-hydroxymethylidene]propanedioate is sourced from PubChem (CID 54742632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).