dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate

C8H12O6S2 — CID 11086754

IUPACdimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(SC)S(C)(=O)=O
InChIInChI=1S/C8H12O6S2/c1-13-6(9)5(7(10)14-2)8(15-3)16(4,11)12/h1-4H3
InChIKeyPWWIVSKMLPMVOU-UHFFFAOYSA-N
MW268.31 g/mol
LogP-0.05
Rot. Bonds4

About dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate

dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate (PubChem CID 11086754) has the molecular formula C8H12O6S2 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate
PubChem CID11086754
Molecular FormulaC8H12O6S2
Molecular Weight268.31 g/mol
Exact Mass268.01
IUPAC Namedimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(SC)S(C)(=O)=O
InChIInChI=1S/C8H12O6S2/c1-13-6(9)5(7(10)14-2)8(15-3)16(4,11)12/h1-4H3
InChIKeyPWWIVSKMLPMVOU-UHFFFAOYSA-N
XLogP-0.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate (CID 11086754) is dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate is COC(=O)C(C(=O)OC)=C(SC)S(C)(=O)=O.
What is the InChIKey of dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate?
The InChIKey is PWWIVSKMLPMVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6S2/c1-13-6(9)5(7(10)14-2)8(15-3)16(4,11)12/h1-4H3.
What are the key properties of dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate?
dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate has a molecular weight of 268.31 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[methylsulfanyl(methylsulfonyl)methylidene]propanedioate is sourced from PubChem (CID 11086754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).