2-(1-methylimidazol-2-yl)sulfanylacetate

C6H7N2O2S- — CID 6946810

IUPAC2-(1-methylimidazol-2-yl)sulfanylacetate
SMILESCn1ccnc1SCC(=O)[O-]
InChIInChI=1S/C6H8N2O2S/c1-8-3-2-7-6(8)11-4-5(9)10/h2-3H,4H2,1H3,(H,9,10)/p-1
InChIKeyAGPAPZHHJYBAGE-UHFFFAOYSA-M
MW171.20 g/mol
LogP-0.74
Rot. Bonds3

About 2-(1-methylimidazol-2-yl)sulfanylacetate

2-(1-methylimidazol-2-yl)sulfanylacetate (PubChem CID 6946810) has the molecular formula C6H7N2O2S- and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanylacetate
PubChem CID6946810
Molecular FormulaC6H7N2O2S-
Molecular Weight171.20 g/mol
Exact Mass171.02
IUPAC Name2-(1-methylimidazol-2-yl)sulfanylacetate
SMILESCn1ccnc1SCC(=O)[O-]
InChIInChI=1S/C6H8N2O2S/c1-8-3-2-7-6(8)11-4-5(9)10/h2-3H,4H2,1H3,(H,9,10)/p-1
InChIKeyAGPAPZHHJYBAGE-UHFFFAOYSA-M
XLogP-0.74
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanylacetate?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanylacetate (CID 6946810) is 2-(1-methylimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanylacetate?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanylacetate is Cn1ccnc1SCC(=O)[O-].
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanylacetate?
The InChIKey is AGPAPZHHJYBAGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N2O2S/c1-8-3-2-7-6(8)11-4-5(9)10/h2-3H,4H2,1H3,(H,9,10)/p-1.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanylacetate?
2-(1-methylimidazol-2-yl)sulfanylacetate has a molecular weight of 171.20 g/mol, XLogP of -0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 6946810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).