2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid

C12H19N3O2S — CID 43148508

IUPAC2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCN1CCCC1Cn1ccnc1SCC(=O)O
InChIInChI=1S/C12H19N3O2S/c1-2-14-6-3-4-10(14)8-15-7-5-13-12(15)18-9-11(16)17/h5,7,10H,2-4,6,8-9H2,1H3,(H,16,17)
InChIKeyWVPASBANVKDADZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.54
Rot. Bonds6

About 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 43148508) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID43148508
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCN1CCCC1Cn1ccnc1SCC(=O)O
InChIInChI=1S/C12H19N3O2S/c1-2-14-6-3-4-10(14)8-15-7-5-13-12(15)18-9-11(16)17/h5,7,10H,2-4,6,8-9H2,1H3,(H,16,17)
InChIKeyWVPASBANVKDADZ-UHFFFAOYSA-N
XLogP1.54
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 43148508) is 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid is CCN1CCCC1Cn1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is WVPASBANVKDADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-14-6-3-4-10(14)8-15-7-5-13-12(15)18-9-11(16)17/h5,7,10H,2-4,6,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 269.37 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43148508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).