2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid

C9H14N2O2S — CID 43148507

IUPAC2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid
SMILESCCC(C)n1ccnc1SCC(=O)O
InChIInChI=1S/C9H14N2O2S/c1-3-7(2)11-5-4-10-9(11)14-6-8(12)13/h4-5,7H,3,6H2,1-2H3,(H,12,13)
InChIKeyYCHOVCNVCZMCNZ-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.03
Rot. Bonds5

About 2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid

2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid (PubChem CID 43148507) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid
PubChem CID43148507
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid
SMILESCCC(C)n1ccnc1SCC(=O)O
InChIInChI=1S/C9H14N2O2S/c1-3-7(2)11-5-4-10-9(11)14-6-8(12)13/h4-5,7H,3,6H2,1-2H3,(H,12,13)
InChIKeyYCHOVCNVCZMCNZ-UHFFFAOYSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid (CID 43148507) is 2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid is CCC(C)n1ccnc1SCC(=O)O.
What is the InChIKey of 2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is YCHOVCNVCZMCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-3-7(2)11-5-4-10-9(11)14-6-8(12)13/h4-5,7H,3,6H2,1-2H3,(H,12,13).
What are the key properties of 2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid?
2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 214.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 43148507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).