2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid

C10H16N2O2S — CID 117187853

IUPAC2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCCSCc1nc(C(=O)O)cn1C(C)C
InChIInChI=1S/C10H16N2O2S/c1-4-15-6-9-11-8(10(13)14)5-12(9)7(2)3/h5,7H,4,6H2,1-3H3,(H,13,14)
InChIKeyNGSSCMJMYJOBPI-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.42
Rot. Bonds5

About 2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid

2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid (PubChem CID 117187853) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
PubChem CID117187853
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCCSCc1nc(C(=O)O)cn1C(C)C
InChIInChI=1S/C10H16N2O2S/c1-4-15-6-9-11-8(10(13)14)5-12(9)7(2)3/h5,7H,4,6H2,1-3H3,(H,13,14)
InChIKeyNGSSCMJMYJOBPI-UHFFFAOYSA-N
XLogP2.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid (CID 117187853) is 2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid is CCSCc1nc(C(=O)O)cn1C(C)C.
What is the InChIKey of 2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid?
The InChIKey is NGSSCMJMYJOBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-4-15-6-9-11-8(10(13)14)5-12(9)7(2)3/h5,7H,4,6H2,1-3H3,(H,13,14).
What are the key properties of 2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid?
2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid has a molecular weight of 228.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 117187853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).