diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate

C12H18O5S2 — CID 79965873

IUPACdiethyl 2-(1,4-dithiane-2-carbonyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C1CSCCS1
InChIInChI=1S/C12H18O5S2/c1-3-16-11(14)9(12(15)17-4-2)10(13)8-7-18-5-6-19-8/h8-9H,3-7H2,1-2H3
InChIKeyNWFXBKRRJSKOPP-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.15
Rot. Bonds6

About diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate

diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate (PubChem CID 79965873) has the molecular formula C12H18O5S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1,4-dithiane-2-carbonyl)propanedioate
PubChem CID79965873
Molecular FormulaC12H18O5S2
Molecular Weight306.41 g/mol
Exact Mass306.06
IUPAC Namediethyl 2-(1,4-dithiane-2-carbonyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C1CSCCS1
InChIInChI=1S/C12H18O5S2/c1-3-16-11(14)9(12(15)17-4-2)10(13)8-7-18-5-6-19-8/h8-9H,3-7H2,1-2H3
InChIKeyNWFXBKRRJSKOPP-UHFFFAOYSA-N
XLogP1.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate?
The IUPAC name of diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate (CID 79965873) is diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate.
What is the SMILES notation for diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate?
The canonical SMILES for diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)C1CSCCS1.
What is the InChIKey of diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate?
The InChIKey is NWFXBKRRJSKOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S2/c1-3-16-11(14)9(12(15)17-4-2)10(13)8-7-18-5-6-19-8/h8-9H,3-7H2,1-2H3.
What are the key properties of diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate?
diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate has a molecular weight of 306.41 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate is sourced from PubChem (CID 79965873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).