propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate

C10H15N3O4S — CID 174963630

IUPACpropyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate
SMILESCCCOS(=O)(=O)N1C=CN(CC2CO2)C1C#N
InChIInChI=1S/C10H15N3O4S/c1-2-5-17-18(14,15)13-4-3-12(10(13)6-11)7-9-8-16-9/h3-4,9-10H,2,5,7-8H2,1H3
InChIKeyBJYIEYXWUVBXON-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.00
Rot. Bonds6

About propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate

propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate (PubChem CID 174963630) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate.

Molecular Properties

Compound Namepropyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate
PubChem CID174963630
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Namepropyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate
SMILESCCCOS(=O)(=O)N1C=CN(CC2CO2)C1C#N
InChIInChI=1S/C10H15N3O4S/c1-2-5-17-18(14,15)13-4-3-12(10(13)6-11)7-9-8-16-9/h3-4,9-10H,2,5,7-8H2,1H3
InChIKeyBJYIEYXWUVBXON-UHFFFAOYSA-N
XLogP-0.00
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;propyl oxiran-2-ylmethanesulfonate
CID 174960442
2-(propoxymethyl)oxirane
CID 18406
propyl azanylidynemethanesulfonate
CID 89251531
propoxy oxiran-2-ylmethanesulfonate
CID 151059026
2-(oxiran-2-yl)ethyl methanesulfonate
CID 12689934
propyl hydrogen sulfate;hydrate
CID 88639002
1-(oxiran-2-ylmethyl)-3,5-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 22088527
2-(propylperoxymethyl)oxirane
CID 54276351
2,6-dimethyl-4-[[(2R)-oxiran-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 130791964
sodium 2-propoxyethyl sulfate
CID 101475509
1,3-dihexyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 138624753
1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 172864301

Frequently Asked Questions

What is the IUPAC name of propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate?
The IUPAC name of propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate (CID 174963630) is propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate.
What is the SMILES notation for propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate?
The canonical SMILES for propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate is CCCOS(=O)(=O)N1C=CN(CC2CO2)C1C#N.
What is the InChIKey of propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate?
The InChIKey is BJYIEYXWUVBXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-2-5-17-18(14,15)13-4-3-12(10(13)6-11)7-9-8-16-9/h3-4,9-10H,2,5,7-8H2,1H3.
What are the key properties of propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate?
propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate has a molecular weight of 273.31 g/mol, XLogP of -0.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-cyano-3-(oxiran-2-ylmethyl)-2H-imidazole-1-sulfonate is sourced from PubChem (CID 174963630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).