2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid

C9H14N2O2S — CID 117190000

IUPAC2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCCSc1nc(C(=O)O)cn1C(C)C
InChIInChI=1S/C9H14N2O2S/c1-4-14-9-10-7(8(12)13)5-11(9)6(2)3/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyXMWJSVWXYHLDTB-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.27
Rot. Bonds4

About 2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid

2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid (PubChem CID 117190000) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid
PubChem CID117190000
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCCSc1nc(C(=O)O)cn1C(C)C
InChIInChI=1S/C9H14N2O2S/c1-4-14-9-10-7(8(12)13)5-11(9)6(2)3/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyXMWJSVWXYHLDTB-UHFFFAOYSA-N
XLogP2.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid (CID 117190000) is 2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid is CCSc1nc(C(=O)O)cn1C(C)C.
What is the InChIKey of 2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid?
The InChIKey is XMWJSVWXYHLDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-4-14-9-10-7(8(12)13)5-11(9)6(2)3/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid?
2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid has a molecular weight of 214.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-propan-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 117190000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).