diethyl sulfate;4,5-dihydro-1H-imidazole

C7H16N2O4S — CID 87481147

IUPACdiethyl sulfate;4,5-dihydro-1H-imidazole
SMILESC1=NCCN1.CCOS(=O)(=O)OCC
InChIInChI=1S/C4H10O4S.C3H6N2/c1-3-7-9(5,6)8-4-2;1-2-5-3-4-1/h3-4H2,1-2H3;3H,1-2H2,(H,4,5)
InChIKeyBPAJPSFKPVRGCX-UHFFFAOYSA-N
MW224.28 g/mol
LogP-0.08
Rot. Bonds4

About diethyl sulfate;4,5-dihydro-1H-imidazole

diethyl sulfate;4,5-dihydro-1H-imidazole (PubChem CID 87481147) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is diethyl sulfate;4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Namediethyl sulfate;4,5-dihydro-1H-imidazole
PubChem CID87481147
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Namediethyl sulfate;4,5-dihydro-1H-imidazole
SMILESC1=NCCN1.CCOS(=O)(=O)OCC
InChIInChI=1S/C4H10O4S.C3H6N2/c1-3-7-9(5,6)8-4-2;1-2-5-3-4-1/h3-4H2,1-2H3;3H,1-2H2,(H,4,5)
InChIKeyBPAJPSFKPVRGCX-UHFFFAOYSA-N
XLogP-0.08
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl sulfate;4,5-dihydro-1H-imidazole?
The IUPAC name of diethyl sulfate;4,5-dihydro-1H-imidazole (CID 87481147) is diethyl sulfate;4,5-dihydro-1H-imidazole.
What is the SMILES notation for diethyl sulfate;4,5-dihydro-1H-imidazole?
The canonical SMILES for diethyl sulfate;4,5-dihydro-1H-imidazole is C1=NCCN1.CCOS(=O)(=O)OCC.
What is the InChIKey of diethyl sulfate;4,5-dihydro-1H-imidazole?
The InChIKey is BPAJPSFKPVRGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4S.C3H6N2/c1-3-7-9(5,6)8-4-2;1-2-5-3-4-1/h3-4H2,1-2H3;3H,1-2H2,(H,4,5).
What are the key properties of diethyl sulfate;4,5-dihydro-1H-imidazole?
diethyl sulfate;4,5-dihydro-1H-imidazole has a molecular weight of 224.28 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl sulfate;4,5-dihydro-1H-imidazole is sourced from PubChem (CID 87481147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).