bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate

C12H14O6S2 — CID 13490331

IUPACbis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate
SMILESC=CCOC(=O)C(C(=O)OCC=C)=C1SC(O)C(O)S1
InChIInChI=1S/C12H14O6S2/c1-3-5-17-8(13)7(9(14)18-6-4-2)12-19-10(15)11(16)20-12/h3-4,10-11,15-16H,1-2,5-6H2
InChIKeyZKXWMFQVQZHRAV-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.77
Rot. Bonds6

About bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate

bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate (PubChem CID 13490331) has the molecular formula C12H14O6S2 and a molecular weight of 318.37 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate
PubChem CID13490331
Molecular FormulaC12H14O6S2
Molecular Weight318.37 g/mol
Exact Mass318.02
IUPAC Namebis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate
SMILESC=CCOC(=O)C(C(=O)OCC=C)=C1SC(O)C(O)S1
InChIInChI=1S/C12H14O6S2/c1-3-5-17-8(13)7(9(14)18-6-4-2)12-19-10(15)11(16)20-12/h3-4,10-11,15-16H,1-2,5-6H2
InChIKeyZKXWMFQVQZHRAV-UHFFFAOYSA-N
XLogP0.77
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2-prop-2-enoxyacetate
CID 18533281
tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)
CID 173131012
prop-2-enyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
CID 139567559
prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate
CID 139567764
prop-2-enyl 2-methylidenebutanoate
CID 12684713
bis(prop-2-enyl) carbonate;ethene
CID 87465968
prop-2-enyl 2-aminopenta-2,4-dienoate
CID 173160636
prop-2-enyl 2-(fluoromethyl)prop-2-enoate
CID 67041234
prop-2-enyl (E)-2-amino-3-methyl-4-sulfanylbut-2-enoate
CID 155748986
2-O-[(E)-pent-2-enyl] 1-O-prop-2-enyl oxalate
CID 155300738
bis(prop-2-enyl) (Z)-2-hydroxybut-2-enedioate
CID 134117431
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate?
The IUPAC name of bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate (CID 13490331) is bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate is C=CCOC(=O)C(C(=O)OCC=C)=C1SC(O)C(O)S1.
What is the InChIKey of bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate?
The InChIKey is ZKXWMFQVQZHRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S2/c1-3-5-17-8(13)7(9(14)18-6-4-2)12-19-10(15)11(16)20-12/h3-4,10-11,15-16H,1-2,5-6H2.
What are the key properties of bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate?
bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate has a molecular weight of 318.37 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-(4,5-dihydroxy-1,3-dithiolan-2-ylidene)propanedioate is sourced from PubChem (CID 13490331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).