2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid

C13H22N2O2S — CID 81337398

IUPAC2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid
SMILESCCCCCC(C)n1c(C)cnc1SCC(=O)O
InChIInChI=1S/C13H22N2O2S/c1-4-5-6-7-10(2)15-11(3)8-14-13(15)18-9-12(16)17/h8,10H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyUKEPATHAZCHYKF-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.51
Rot. Bonds8

About 2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid

2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid (PubChem CID 81337398) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid
PubChem CID81337398
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid
SMILESCCCCCC(C)n1c(C)cnc1SCC(=O)O
InChIInChI=1S/C13H22N2O2S/c1-4-5-6-7-10(2)15-11(3)8-14-13(15)18-9-12(16)17/h8,10H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyUKEPATHAZCHYKF-UHFFFAOYSA-N
XLogP3.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.51
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-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 81336633
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-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid
CID 81337003
1-heptan-2-yl-2,5-dimethylpyrrole
CID 63404385
2-[[4-[5-(diethylamino)pentan-2-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149433
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid (CID 81337398) is 2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid is CCCCCC(C)n1c(C)cnc1SCC(=O)O.
What is the InChIKey of 2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is UKEPATHAZCHYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-5-6-7-10(2)15-11(3)8-14-13(15)18-9-12(16)17/h8,10H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of 2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid?
2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 270.40 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 81337398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).