4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid

C8H12N2O2S — CID 18973592

IUPAC4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid
SMILESCCCc1nc(SC)c(C(=O)O)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-3-4-5-9-6(8(11)12)7(10-5)13-2/h3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyBBGSPDVJXUWWPG-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.78
Rot. Bonds4

About 4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid

4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid (PubChem CID 18973592) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid
PubChem CID18973592
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid
SMILESCCCc1nc(SC)c(C(=O)O)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-3-4-5-9-6(8(11)12)7(10-5)13-2/h3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyBBGSPDVJXUWWPG-UHFFFAOYSA-N
XLogP1.78
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid (CID 18973592) is 4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid is CCCc1nc(SC)c(C(=O)O)[nH]1.
What is the InChIKey of 4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid?
The InChIKey is BBGSPDVJXUWWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-3-4-5-9-6(8(11)12)7(10-5)13-2/h3-4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid?
4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid has a molecular weight of 200.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-propyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 18973592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).