diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate

C10H16N2O4S — CID 134066704

IUPACdiethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate
SMILESCCOC(=O)C(SC1=NCCN1)C(=O)OCC
InChIInChI=1S/C10H16N2O4S/c1-3-15-8(13)7(9(14)16-4-2)17-10-11-5-6-12-10/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyAQDHZKVWEOORIM-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.17
Rot. Bonds5

About diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate

diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate (PubChem CID 134066704) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate
PubChem CID134066704
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Namediethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate
SMILESCCOC(=O)C(SC1=NCCN1)C(=O)OCC
InChIInChI=1S/C10H16N2O4S/c1-3-15-8(13)7(9(14)16-4-2)17-10-11-5-6-12-10/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyAQDHZKVWEOORIM-UHFFFAOYSA-N
XLogP0.17
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.17
H-Bond Donors ≤ 51
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-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate?
The IUPAC name of diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate (CID 134066704) is diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate.
What is the SMILES notation for diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate?
The canonical SMILES for diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate is CCOC(=O)C(SC1=NCCN1)C(=O)OCC.
What is the InChIKey of diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate?
The InChIKey is AQDHZKVWEOORIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-3-15-8(13)7(9(14)16-4-2)17-10-11-5-6-12-10/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate?
diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate has a molecular weight of 260.31 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate is sourced from PubChem (CID 134066704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).