2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid

C12H20N2O3S — CID 81336568

IUPAC2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CC(C)COC
InChIInChI=1S/C12H20N2O3S/c1-4-10-5-13-12(18-8-11(15)16)14(10)6-9(2)7-17-3/h5,9H,4,6-8H2,1-3H3,(H,15,16)
InChIKeyFMHBIGZPCHXZQB-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.90
Rot. Bonds8

About 2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid

2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336568) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81336568
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CC(C)COC
InChIInChI=1S/C12H20N2O3S/c1-4-10-5-13-12(18-8-11(15)16)14(10)6-9(2)7-17-3/h5,9H,4,6-8H2,1-3H3,(H,15,16)
InChIKeyFMHBIGZPCHXZQB-UHFFFAOYSA-N
XLogP1.90
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid (CID 81336568) is 2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1CC(C)COC.
What is the InChIKey of 2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is FMHBIGZPCHXZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-4-10-5-13-12(18-8-11(15)16)14(10)6-9(2)7-17-3/h5,9H,4,6-8H2,1-3H3,(H,15,16).
What are the key properties of 2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 272.37 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).