2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid

C10H16N2O2S — CID 61167069

IUPAC2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)Cn1ccnc1SCC(=O)O
InChIInChI=1S/C10H16N2O2S/c1-10(2,3)7-12-5-4-11-9(12)15-6-8(13)14/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyBPKPFDSUTSPYEH-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.11
Rot. Bonds4

About 2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 61167069) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID61167069
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)Cn1ccnc1SCC(=O)O
InChIInChI=1S/C10H16N2O2S/c1-10(2,3)7-12-5-4-11-9(12)15-6-8(13)14/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyBPKPFDSUTSPYEH-UHFFFAOYSA-N
XLogP2.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 29063664
2-[1-(2-methylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 62694795
2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 114516191
2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 63829418
2-[1-(3-ethoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 29063800
2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 43148507
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 114004311
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 80688800
2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62117001
2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 106405219
2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 62992165
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 29063574

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid (CID 61167069) is 2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid is CC(C)(C)Cn1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is BPKPFDSUTSPYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-10(2,3)7-12-5-4-11-9(12)15-6-8(13)14/h4-5H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 228.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 61167069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).