2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid

C16H20N2O2S — CID 81344281

IUPAC2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCC(C)c2ccccc2)c(SCC(=O)O)n1
InChIInChI=1S/C16H20N2O2S/c1-12(14-6-4-3-5-7-14)8-9-18-10-13(2)17-16(18)21-11-15(19)20/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,20)
InChIKeySYZKKVLYDRDFOM-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.56
Rot. Bonds7

About 2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81344281) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81344281
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCC(C)c2ccccc2)c(SCC(=O)O)n1
InChIInChI=1S/C16H20N2O2S/c1-12(14-6-4-3-5-7-14)8-9-18-10-13(2)17-16(18)21-11-15(19)20/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,20)
InChIKeySYZKKVLYDRDFOM-UHFFFAOYSA-N
XLogP3.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 113287756
2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62986994
2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337245
2-[1-[(2-ethylphenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343616
2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337005
2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid
CID 114139519
2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343532
2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336529
2-[1-[3-(dimethylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337088
2-[1-[(2-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336596
2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337072
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337578

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid (CID 81344281) is 2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid is Cc1cn(CCC(C)c2ccccc2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is SYZKKVLYDRDFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12(14-6-4-3-5-7-14)8-9-18-10-13(2)17-16(18)21-11-15(19)20/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 304.42 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81344281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).