3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid

C10H16N2O3S — CID 66116168

IUPAC3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid
SMILESCc1nccn1CCS(=O)C(C)CC(=O)O
InChIInChI=1S/C10H16N2O3S/c1-8(7-10(13)14)16(15)6-5-12-4-3-11-9(12)2/h3-4,8H,5-7H2,1-2H3,(H,13,14)
InChIKeyDHZSBICJVKQKRP-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.80
Rot. Bonds6

About 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid

3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid (PubChem CID 66116168) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid
PubChem CID66116168
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid
SMILESCc1nccn1CCS(=O)C(C)CC(=O)O
InChIInChI=1S/C10H16N2O3S/c1-8(7-10(13)14)16(15)6-5-12-4-3-11-9(12)2/h3-4,8H,5-7H2,1-2H3,(H,13,14)
InChIKeyDHZSBICJVKQKRP-UHFFFAOYSA-N
XLogP0.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid?
The IUPAC name of 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid (CID 66116168) is 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid?
The canonical SMILES for 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid is Cc1nccn1CCS(=O)C(C)CC(=O)O.
What is the InChIKey of 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid?
The InChIKey is DHZSBICJVKQKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-8(7-10(13)14)16(15)6-5-12-4-3-11-9(12)2/h3-4,8H,5-7H2,1-2H3,(H,13,14).
What are the key properties of 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid?
3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid has a molecular weight of 244.32 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]butanoic acid is sourced from PubChem (CID 66116168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).