ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide

C11H17IN2O2S — CID 2831710

IUPACethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide
SMILESCCOC(=O)CSc1c[n+]2c(n1C)CCC2.[I-]
InChIInChI=1S/C11H17N2O2S.HI/c1-3-15-11(14)8-16-10-7-13-6-4-5-9(13)12(10)2;/h7H,3-6,8H2,1-2H3;1H/q+1;/p-1
InChIKeyHFRGCPVGQAAHTO-UHFFFAOYSA-M
MW368.24 g/mol
LogP-2.08
Rot. Bonds4

About ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide

ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide (PubChem CID 2831710) has the molecular formula C11H17IN2O2S and a molecular weight of 368.24 g/mol. Its IUPAC name is ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide.

Molecular Properties

Compound Nameethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide
PubChem CID2831710
Molecular FormulaC11H17IN2O2S
Molecular Weight368.24 g/mol
Exact Mass368.01
IUPAC Nameethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide
SMILESCCOC(=O)CSc1c[n+]2c(n1C)CCC2.[I-]
InChIInChI=1S/C11H17N2O2S.HI/c1-3-15-11(14)8-16-10-7-13-6-4-5-9(13)12(10)2;/h7H,3-6,8H2,1-2H3;1H/q+1;/p-1
InChIKeyHFRGCPVGQAAHTO-UHFFFAOYSA-M
XLogP-2.08
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide?
The IUPAC name of ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide (CID 2831710) is ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide.
What is the SMILES notation for ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide?
The canonical SMILES for ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide is CCOC(=O)CSc1c[n+]2c(n1C)CCC2.[I-].
What is the InChIKey of ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide?
The InChIKey is HFRGCPVGQAAHTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N2O2S.HI/c1-3-15-11(14)8-16-10-7-13-6-4-5-9(13)12(10)2;/h7H,3-6,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide?
ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide has a molecular weight of 368.24 g/mol, XLogP of -2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium-2-yl)sulfanyl]acetate iodide is sourced from PubChem (CID 2831710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).