diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate

C14H24O5S — CID 79956174

IUPACdiethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CSCCC1(C)C
InChIInChI=1S/C14H24O5S/c1-5-18-11(15)10(12(16)19-6-2)14(17)9-20-8-7-13(14,3)4/h10,17H,5-9H2,1-4H3
InChIKeyDYQSEJQIUJVZNT-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.62
Rot. Bonds5

About diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate

diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate (PubChem CID 79956174) has the molecular formula C14H24O5S and a molecular weight of 304.41 g/mol. Its IUPAC name is diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate
PubChem CID79956174
Molecular FormulaC14H24O5S
Molecular Weight304.41 g/mol
Exact Mass304.13
IUPAC Namediethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CSCCC1(C)C
InChIInChI=1S/C14H24O5S/c1-5-18-11(15)10(12(16)19-6-2)14(17)9-20-8-7-13(14,3)4/h10,17H,5-9H2,1-4H3
InChIKeyDYQSEJQIUJVZNT-UHFFFAOYSA-N
XLogP1.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate?
The IUPAC name of diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate (CID 79956174) is diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(O)CSCCC1(C)C.
What is the InChIKey of diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate?
The InChIKey is DYQSEJQIUJVZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5S/c1-5-18-11(15)10(12(16)19-6-2)14(17)9-20-8-7-13(14,3)4/h10,17H,5-9H2,1-4H3.
What are the key properties of diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate?
diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate has a molecular weight of 304.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-hydroxy-4,4-dimethylthian-3-yl)propanedioate is sourced from PubChem (CID 79956174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).