2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid

C14H24N2O2S — CID 81336633

IUPAC2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid
SMILESCCCCCCC(C)n1c(C)cnc1SCC(=O)O
InChIInChI=1S/C14H24N2O2S/c1-4-5-6-7-8-11(2)16-12(3)9-15-14(16)19-10-13(17)18/h9,11H,4-8,10H2,1-3H3,(H,17,18)
InChIKeyLNVVQOOOFUMBEO-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.90
Rot. Bonds9

About 2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid

2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid (PubChem CID 81336633) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid
PubChem CID81336633
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Name2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid
SMILESCCCCCCC(C)n1c(C)cnc1SCC(=O)O
InChIInChI=1S/C14H24N2O2S/c1-4-5-6-7-8-11(2)16-12(3)9-15-14(16)19-10-13(17)18/h9,11H,4-8,10H2,1-3H3,(H,17,18)
InChIKeyLNVVQOOOFUMBEO-UHFFFAOYSA-N
XLogP3.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid
CID 81337398
2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 81336824
2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81344735
2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337566
2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 64863206
2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863203
2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid
CID 81337003
1-heptan-2-yl-2,5-dimethylpyrrole
CID 63404385
2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81345244
2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81337058
2-(4,6-dimethyl-1-octan-2-yl-2-oxopyrimidin-5-yl)acetic acid
CID 61478439
2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106389458

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid (CID 81336633) is 2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid is CCCCCCC(C)n1c(C)cnc1SCC(=O)O.
What is the InChIKey of 2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is LNVVQOOOFUMBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-4-5-6-7-8-11(2)16-12(3)9-15-14(16)19-10-13(17)18/h9,11H,4-8,10H2,1-3H3,(H,17,18).
What are the key properties of 2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid?
2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 284.43 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 81336633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).