2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid

C15H18N2O2S — CID 43327210

IUPAC2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid
SMILESCCCCn1c(-c2ccccc2)cnc1SCC(=O)O
InChIInChI=1S/C15H18N2O2S/c1-2-3-9-17-13(12-7-5-4-6-8-12)10-16-15(17)20-11-14(18)19/h4-8,10H,2-3,9,11H2,1H3,(H,18,19)
InChIKeyYTXQNTRJMKEMKX-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.53
Rot. Bonds7

About 2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid

2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid (PubChem CID 43327210) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid
PubChem CID43327210
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid
SMILESCCCCn1c(-c2ccccc2)cnc1SCC(=O)O
InChIInChI=1S/C15H18N2O2S/c1-2-3-9-17-13(12-7-5-4-6-8-12)10-16-15(17)20-11-14(18)19/h4-8,10H,2-3,9,11H2,1H3,(H,18,19)
InChIKeyYTXQNTRJMKEMKX-UHFFFAOYSA-N
XLogP3.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid
CID 43327211
1-pentyl-5-phenylimidazol-2-amine
CID 6917245
5-phenyl-1-tridecylimidazol-2-amine
CID 50941022
5-(4-phenylphenyl)-1-undecylimidazol-2-amine
CID 50941063
1-butyl-6-phenylpyrimidin-2-one
CID 102529038
2-(1-ethyl-5-phenylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 18139283
2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid
CID 110179896
2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81336694
2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 82944217
2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4713572
2-[(4-butyl-3-oxo-5-phenylpyrazin-2-yl)-hydroxymethylidene]cyclohexane-1,3-dione
CID 70982185

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid (CID 43327210) is 2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid is CCCCn1c(-c2ccccc2)cnc1SCC(=O)O.
What is the InChIKey of 2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is YTXQNTRJMKEMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-2-3-9-17-13(12-7-5-4-6-8-12)10-16-15(17)20-11-14(18)19/h4-8,10H,2-3,9,11H2,1H3,(H,18,19).
What are the key properties of 2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid?
2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 290.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 43327210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).