2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid

C12H18N2O2S — CID 64863584

IUPAC2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1C1CCC1
InChIInChI=1S/C12H18N2O2S/c1-8(2)10-6-13-12(17-7-11(15)16)14(10)9-4-3-5-9/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyFZWBULFUKNGSCZ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.91
Rot. Bonds5

About 2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid

2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid (PubChem CID 64863584) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
PubChem CID64863584
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1C1CCC1
InChIInChI=1S/C12H18N2O2S/c1-8(2)10-6-13-12(17-7-11(15)16)14(10)9-4-3-5-9/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyFZWBULFUKNGSCZ-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid (CID 64863584) is 2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid is CC(C)c1cnc(SCC(=O)O)n1C1CCC1.
What is the InChIKey of 2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is FZWBULFUKNGSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8(2)10-6-13-12(17-7-11(15)16)14(10)9-4-3-5-9/h6,8-9H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid?
2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 254.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 64863584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).