2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid

C12H18N2O2S — CID 81337058

IUPAC2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1C(C)C1CC1
InChIInChI=1S/C12H18N2O2S/c1-3-10-6-13-12(17-7-11(15)16)14(10)8(2)9-4-5-9/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyAWTUOYAAKNNJGK-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.59
Rot. Bonds6

About 2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid

2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337058) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337058
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1C(C)C1CC1
InChIInChI=1S/C12H18N2O2S/c1-3-10-6-13-12(17-7-11(15)16)14(10)8(2)9-4-5-9/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyAWTUOYAAKNNJGK-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid (CID 81337058) is 2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1C(C)C1CC1.
What is the InChIKey of 2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is AWTUOYAAKNNJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-10-6-13-12(17-7-11(15)16)14(10)8(2)9-4-5-9/h6,8-9H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 254.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).