dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate

C9H14O6S — CID 2831157

IUPACdimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14O6S/c1-14-8(10)7(9(11)15-2)6-3-4-16(12,13)5-6/h6-7H,3-5H2,1-2H3
InChIKeyHLWJYKARDXHPFQ-UHFFFAOYSA-N
MW250.27 g/mol
LogP-0.62
Rot. Bonds3

About dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate

dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate (PubChem CID 2831157) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate
PubChem CID2831157
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Namedimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H14O6S/c1-14-8(10)7(9(11)15-2)6-3-4-16(12,13)5-6/h6-7H,3-5H2,1-2H3
InChIKeyHLWJYKARDXHPFQ-UHFFFAOYSA-N
XLogP-0.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate?
The IUPAC name of dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate (CID 2831157) is dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate is COC(=O)C(C(=O)OC)C1CCS(=O)(=O)C1.
What is the InChIKey of dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate?
The InChIKey is HLWJYKARDXHPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6S/c1-14-8(10)7(9(11)15-2)6-3-4-16(12,13)5-6/h6-7H,3-5H2,1-2H3.
What are the key properties of dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate?
dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate has a molecular weight of 250.27 g/mol, XLogP of -0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,1-dioxothiolan-3-yl)propanedioate is sourced from PubChem (CID 2831157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).