2-(1-methylimidazol-2-yl)sulfanylacetic acid

C6H8N2O2S — CID 820085

IUPAC2-(1-methylimidazol-2-yl)sulfanylacetic acid
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)
InChIKeyAGPAPZHHJYBAGE-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.60
Rot. Bonds3

About 2-(1-methylimidazol-2-yl)sulfanylacetic acid

2-(1-methylimidazol-2-yl)sulfanylacetic acid (PubChem CID 820085) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanylacetic acid
PubChem CID820085
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name2-(1-methylimidazol-2-yl)sulfanylacetic acid
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)
InChIKeyAGPAPZHHJYBAGE-UHFFFAOYSA-N
XLogP0.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanylacetic acid (CID 820085) is 2-(1-methylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanylacetic acid is Cn1ccnc1SCC(=O)O.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is AGPAPZHHJYBAGE-UHFFFAOYSA-N. 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).
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanylacetic acid?
2-(1-methylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 172.21 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 820085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).