2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid

C13H22N2O2S — CID 113287756

IUPAC2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCCCC(C)C)c(SCC(=O)O)n1
InChIInChI=1S/C13H22N2O2S/c1-10(2)6-4-5-7-15-8-11(3)14-13(15)18-9-12(16)17/h8,10H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyUVEBHNIIKBDFSB-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.19
Rot. Bonds8

About 2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 113287756) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID113287756
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCCCC(C)C)c(SCC(=O)O)n1
InChIInChI=1S/C13H22N2O2S/c1-10(2)6-4-5-7-15-8-11(3)14-13(15)18-9-12(16)17/h8,10H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyUVEBHNIIKBDFSB-UHFFFAOYSA-N
XLogP3.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337245
2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid
CID 114139519
2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336529
2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81344281
2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343532
2-[1-[3-(dimethylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337088
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337578
2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337223
2-[1-(2-imidazol-1-ylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336459
2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343802
2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337005
2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337138

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid (CID 113287756) is 2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid is Cc1cn(CCCCC(C)C)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is UVEBHNIIKBDFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-10(2)6-4-5-7-15-8-11(3)14-13(15)18-9-12(16)17/h8,10H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 270.40 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 113287756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).