2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid

C14H20N2O2S — CID 81343802

IUPAC2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CC(C2CC2)C2CC2)c(SCC(=O)O)n1
InChIInChI=1S/C14H20N2O2S/c1-9-6-16(14(15-9)19-8-13(17)18)7-12(10-2-3-10)11-4-5-11/h6,10-12H,2-5,7-8H2,1H3,(H,17,18)
InChIKeySQGUTPBIRATNIM-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.80
Rot. Bonds7

About 2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81343802) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81343802
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CC(C2CC2)C2CC2)c(SCC(=O)O)n1
InChIInChI=1S/C14H20N2O2S/c1-9-6-16(14(15-9)19-8-13(17)18)7-12(10-2-3-10)11-4-5-11/h6,10-12H,2-5,7-8H2,1H3,(H,17,18)
InChIKeySQGUTPBIRATNIM-UHFFFAOYSA-N
XLogP2.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343532
2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337223
2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336757
2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 113287756
2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 114130281
2-(1-cyclopentyl-4-methylimidazol-2-yl)sulfanylacetic acid
CID 81337121
2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337245
2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 114128574
2-[1-[3-(dimethylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337088
2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336529
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337578
2-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81336473

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81343802) is 2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(CC(C2CC2)C2CC2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is SQGUTPBIRATNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9-6-16(14(15-9)19-8-13(17)18)7-12(10-2-3-10)11-4-5-11/h6,10-12H,2-5,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 280.39 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81343802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).