2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid

C13H22N2O4S2 — CID 81345244

IUPAC2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(CS(C)(=O)=O)n1c(C(C)(C)C)cnc1SCC(=O)O
InChIInChI=1S/C13H22N2O4S2/c1-9(8-21(5,18)19)15-10(13(2,3)4)6-14-12(15)20-7-11(16)17/h6,9H,7-8H2,1-5H3,(H,16,17)
InChIKeyDDMQEAZZRORERR-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.96
Rot. Bonds6

About 2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid

2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81345244) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81345244
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(CS(C)(=O)=O)n1c(C(C)(C)C)cnc1SCC(=O)O
InChIInChI=1S/C13H22N2O4S2/c1-9(8-21(5,18)19)15-10(13(2,3)4)6-14-12(15)20-7-11(16)17/h6,9H,7-8H2,1-5H3,(H,16,17)
InChIKeyDDMQEAZZRORERR-UHFFFAOYSA-N
XLogP1.96
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic 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 2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid (CID 81345244) is 2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid is CC(CS(C)(=O)=O)n1c(C(C)(C)C)cnc1SCC(=O)O.
What is the InChIKey of 2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is DDMQEAZZRORERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-9(8-21(5,18)19)15-10(13(2,3)4)6-14-12(15)20-7-11(16)17/h6,9H,7-8H2,1-5H3,(H,16,17).
What are the key properties of 2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 334.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81345244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).