methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride

C11H17ClN2O3S — CID 15165860

IUPACmethyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride
SMILESCOC(=O)CCn1cc[n+](C)c1SCC(C)=O.[Cl-]
InChIInChI=1S/C11H17N2O3S.ClH/c1-9(14)8-17-11-12(2)6-7-13(11)5-4-10(15)16-3;/h6-7H,4-5,8H2,1-3H3;1H/q+1;/p-1
InChIKeyFELNBPAAUPJLFB-UHFFFAOYSA-M
MW292.79 g/mol
LogP-2.44
Rot. Bonds6

About methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride

methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride (PubChem CID 15165860) has the molecular formula C11H17ClN2O3S and a molecular weight of 292.79 g/mol. Its IUPAC name is methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride.

Molecular Properties

Compound Namemethyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride
PubChem CID15165860
Molecular FormulaC11H17ClN2O3S
Molecular Weight292.79 g/mol
Exact Mass292.06
IUPAC Namemethyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride
SMILESCOC(=O)CCn1cc[n+](C)c1SCC(C)=O.[Cl-]
InChIInChI=1S/C11H17N2O3S.ClH/c1-9(14)8-17-11-12(2)6-7-13(11)5-4-10(15)16-3;/h6-7H,4-5,8H2,1-3H3;1H/q+1;/p-1
InChIKeyFELNBPAAUPJLFB-UHFFFAOYSA-M
XLogP-2.44
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 5-2.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride?
The IUPAC name of methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride (CID 15165860) is methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride.
What is the SMILES notation for methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride?
The canonical SMILES for methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride is COC(=O)CCn1cc[n+](C)c1SCC(C)=O.[Cl-].
What is the InChIKey of methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride?
The InChIKey is FELNBPAAUPJLFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N2O3S.ClH/c1-9(14)8-17-11-12(2)6-7-13(11)5-4-10(15)16-3;/h6-7H,4-5,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride?
methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride has a molecular weight of 292.79 g/mol, XLogP of -2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride is sourced from PubChem (CID 15165860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).