2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid

C18H24N2O2S — CID 110179896

IUPAC2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid
SMILESCCCCn1c(C(C)C)nc(SCC(=O)O)c1-c1ccccc1
InChIInChI=1S/C18H24N2O2S/c1-4-5-11-20-16(14-9-7-6-8-10-14)18(23-12-15(21)22)19-17(20)13(2)3/h6-10,13H,4-5,11-12H2,1-3H3,(H,21,22)
InChIKeyUGWUOVYOGJQMKA-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.65
Rot. Bonds8

About 2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid

2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid (PubChem CID 110179896) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid
PubChem CID110179896
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid
SMILESCCCCn1c(C(C)C)nc(SCC(=O)O)c1-c1ccccc1
InChIInChI=1S/C18H24N2O2S/c1-4-5-11-20-16(14-9-7-6-8-10-14)18(23-12-15(21)22)19-17(20)13(2)3/h6-10,13H,4-5,11-12H2,1-3H3,(H,21,22)
InChIKeyUGWUOVYOGJQMKA-UHFFFAOYSA-N
XLogP4.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[1-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylimidazol-4-yl]disulfanyl]-5-phenyl-2-propan-2-ylimidazol-1-yl]ethanol
CID 110192207
2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid
CID 43327210
2-[1,3-bis(methylsulfanyl)propan-2-yl]-1-butyl-5-phenylimidazole-4-thiol
CID 110184824
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569089
1-butyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322844
2-(1-butyl-2-methyl-4,5-diphenylpyrrol-3-yl)acetic acid
CID 10066284
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273
2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione
CID 123911639
dihydroxy(oxo)phosphanium;1-heptyl-2,4,5-triphenylimidazole
CID 70277555
N-[(1R)-1-(1-pentylbenzimidazol-2-yl)ethyl]acetamide
CID 7023918
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134923
2-[[5-propan-2-yl-4-(3-propoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82943754

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid (CID 110179896) is 2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid is CCCCn1c(C(C)C)nc(SCC(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid?
The InChIKey is UGWUOVYOGJQMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-4-5-11-20-16(14-9-7-6-8-10-14)18(23-12-15(21)22)19-17(20)13(2)3/h6-10,13H,4-5,11-12H2,1-3H3,(H,21,22).
What are the key properties of 2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid?
2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid has a molecular weight of 332.47 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid is sourced from PubChem (CID 110179896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).