2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid

C10H16N2O3S — CID 81336529

IUPAC2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCOCCCn1cc(C)nc1SCC(=O)O
InChIInChI=1S/C10H16N2O3S/c1-8-6-12(4-3-5-15-2)10(11-8)16-7-9(13)14/h6H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyPSLLMWFFPMTBDT-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.40
Rot. Bonds7

About 2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81336529) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81336529
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCOCCCn1cc(C)nc1SCC(=O)O
InChIInChI=1S/C10H16N2O3S/c1-8-6-12(4-3-5-15-2)10(11-8)16-7-9(13)14/h6H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyPSLLMWFFPMTBDT-UHFFFAOYSA-N
XLogP1.40
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81336529) is 2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid is COCCCn1cc(C)nc1SCC(=O)O.
What is the InChIKey of 2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is PSLLMWFFPMTBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-8-6-12(4-3-5-15-2)10(11-8)16-7-9(13)14/h6H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of 2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 244.32 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).