2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid

C9H14N2O3S — CID 43148500

IUPAC2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCOCC(C)n1ccnc1SCC(=O)O
InChIInChI=1S/C9H14N2O3S/c1-7(5-14-2)11-4-3-10-9(11)15-6-8(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyCOJZGLVFQAFOCJ-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.27
Rot. Bonds6

About 2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid

2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 43148500) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID43148500
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCOCC(C)n1ccnc1SCC(=O)O
InChIInChI=1S/C9H14N2O3S/c1-7(5-14-2)11-4-3-10-9(11)15-6-8(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyCOJZGLVFQAFOCJ-UHFFFAOYSA-N
XLogP1.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid (CID 43148500) is 2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid is COCC(C)n1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is COJZGLVFQAFOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-7(5-14-2)11-4-3-10-9(11)15-6-8(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 230.29 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methoxypropan-2-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43148500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).