2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid

C5H8N2O2S — CID 18432442

IUPAC2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid
SMILESCSC1=NCC(C(=O)O)N1
InChIInChI=1S/C5H8N2O2S/c1-10-5-6-2-3(7-5)4(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyKKUCTWVTJDQFKY-UHFFFAOYSA-N
MW160.20 g/mol
LogP-0.24
Rot. Bonds1

About 2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid

2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid (PubChem CID 18432442) has the molecular formula C5H8N2O2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid
PubChem CID18432442
Molecular FormulaC5H8N2O2S
Molecular Weight160.20 g/mol
Exact Mass160.03
IUPAC Name2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid
SMILESCSC1=NCC(C(=O)O)N1
InChIInChI=1S/C5H8N2O2S/c1-10-5-6-2-3(7-5)4(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyKKUCTWVTJDQFKY-UHFFFAOYSA-N
XLogP-0.24
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid (CID 18432442) is 2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid is CSC1=NCC(C(=O)O)N1.
What is the InChIKey of 2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid?
The InChIKey is KKUCTWVTJDQFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2S/c1-10-5-6-2-3(7-5)4(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid?
2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid has a molecular weight of 160.20 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4,5-dihydro-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 18432442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).