2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid

C10H15N2O4S+ — CID 132601604

IUPAC2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid
SMILESC[n+]1ccn(CCOC(=O)CSCC(=O)O)c1
InChIInChI=1S/C10H14N2O4S/c1-11-2-3-12(8-11)4-5-16-10(15)7-17-6-9(13)14/h2-3,8H,4-7H2,1H3/p+1
InChIKeyFQKNAZBFIGRPCB-UHFFFAOYSA-O
MW259.31 g/mol
LogP-0.33
Rot. Bonds7

About 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid (PubChem CID 132601604) has the molecular formula C10H15N2O4S+ and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid
PubChem CID132601604
Molecular FormulaC10H15N2O4S+
Molecular Weight259.31 g/mol
Exact Mass259.07
IUPAC Name2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid
SMILESC[n+]1ccn(CCOC(=O)CSCC(=O)O)c1
InChIInChI=1S/C10H14N2O4S/c1-11-2-3-12(8-11)4-5-16-10(15)7-17-6-9(13)14/h2-3,8H,4-7H2,1H3/p+1
InChIKeyFQKNAZBFIGRPCB-UHFFFAOYSA-O
XLogP-0.33
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
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 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid (CID 132601604) is 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid is C[n+]1ccn(CCOC(=O)CSCC(=O)O)c1.
What is the InChIKey of 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is FQKNAZBFIGRPCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N2O4S/c1-11-2-3-12(8-11)4-5-16-10(15)7-17-6-9(13)14/h2-3,8H,4-7H2,1H3/p+1.
What are the key properties of 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 259.31 g/mol, XLogP of -0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 132601604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).