ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate

C9H14N2O3S — CID 45059148

IUPACethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate
SMILESCCOC(=O)C(SC1=NCCN1)C(C)=O
InChIInChI=1S/C9H14N2O3S/c1-3-14-8(13)7(6(2)12)15-9-10-4-5-11-9/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyFBXYGECOLADTDD-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.20
Rot. Bonds4

About ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate

ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate (PubChem CID 45059148) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate
PubChem CID45059148
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Nameethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate
SMILESCCOC(=O)C(SC1=NCCN1)C(C)=O
InChIInChI=1S/C9H14N2O3S/c1-3-14-8(13)7(6(2)12)15-9-10-4-5-11-9/h7H,3-5H2,1-2H3,(H,10,11)
InChIKeyFBXYGECOLADTDD-UHFFFAOYSA-N
XLogP0.20
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.20
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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Related Compounds

3-(4,5-Dihydro-1h-imidazol-2-ylsulfanyl)-2-oxo-propionic acid ethyl ester
CID 69139206
butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate
CID 19240310
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)oxolan-2-one
CID 126970945
ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanoate
CID 134066591
diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propanedioate
CID 134066704

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate (CID 45059148) is ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate is CCOC(=O)C(SC1=NCCN1)C(C)=O.
What is the InChIKey of ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate?
The InChIKey is FBXYGECOLADTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-3-14-8(13)7(6(2)12)15-9-10-4-5-11-9/h7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate?
ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate has a molecular weight of 230.29 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-3-oxobutanoate is sourced from PubChem (CID 45059148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).