2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid

C16H20N2O2S — CID 43327211

IUPAC2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)CCn1c(-c2ccccc2)cnc1SCC(=O)O
InChIInChI=1S/C16H20N2O2S/c1-12(2)8-9-18-14(13-6-4-3-5-7-13)10-17-16(18)21-11-15(19)20/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,20)
InChIKeyXPEFGUGQULKHQX-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.77
Rot. Bonds7

About 2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid

2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid (PubChem CID 43327211) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid
PubChem CID43327211
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)CCn1c(-c2ccccc2)cnc1SCC(=O)O
InChIInChI=1S/C16H20N2O2S/c1-12(2)8-9-18-14(13-6-4-3-5-7-13)10-17-16(18)21-11-15(19)20/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,20)
InChIKeyXPEFGUGQULKHQX-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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-butyl-5-phenylimidazol-2-yl)sulfanylacetic acid
CID 43327210
2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865339
2-[1-(3-methylbutyl)-2-oxo-6-phenyl-3-pyridinyl]acetic acid
CID 82521071
2-(1-ethyl-5-phenylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 18139283
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075244
2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661268
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863586
methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 40964364
2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43545709
2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 64864936
2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865702

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid (CID 43327211) is 2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid is CC(C)CCn1c(-c2ccccc2)cnc1SCC(=O)O.
What is the InChIKey of 2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is XPEFGUGQULKHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12(2)8-9-18-14(13-6-4-3-5-7-13)10-17-16(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-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid?
2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 304.42 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43327211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).