3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid

C10H16N2O2S — CID 134090321

IUPAC3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid
SMILESCCCCCSc1ncc(C(=O)O)n1C
InChIInChI=1S/C10H16N2O2S/c1-3-4-5-6-15-10-11-7-8(9(13)14)12(10)2/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyRQSSORGTAGNSJJ-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.40
Rot. Bonds6

About 3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid

3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid (PubChem CID 134090321) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid
PubChem CID134090321
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid
SMILESCCCCCSc1ncc(C(=O)O)n1C
InChIInChI=1S/C10H16N2O2S/c1-3-4-5-6-15-10-11-7-8(9(13)14)12(10)2/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyRQSSORGTAGNSJJ-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid (CID 134090321) is 3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid is CCCCCSc1ncc(C(=O)O)n1C.
What is the InChIKey of 3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid?
The InChIKey is RQSSORGTAGNSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-3-4-5-6-15-10-11-7-8(9(13)14)12(10)2/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid?
3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid has a molecular weight of 228.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pentylsulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 134090321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).