2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid

C12H19N3O2S — CID 62992165

IUPAC2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CCCN1CCCC1
InChIInChI=1S/C12H19N3O2S/c16-11(17)10-18-12-13-4-9-15(12)8-3-7-14-5-1-2-6-14/h4,9H,1-3,5-8,10H2,(H,16,17)
InChIKeyLPDVCHRASXOATH-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.55
Rot. Bonds7

About 2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 62992165) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID62992165
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CCCN1CCCC1
InChIInChI=1S/C12H19N3O2S/c16-11(17)10-18-12-13-4-9-15(12)8-3-7-14-5-1-2-6-14/h4,9H,1-3,5-8,10H2,(H,16,17)
InChIKeyLPDVCHRASXOATH-UHFFFAOYSA-N
XLogP1.55
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid (CID 62992165) is 2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1CCCN1CCCC1.
What is the InChIKey of 2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is LPDVCHRASXOATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c16-11(17)10-18-12-13-4-9-15(12)8-3-7-14-5-1-2-6-14/h4,9H,1-3,5-8,10H2,(H,16,17).
What are the key properties of 2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 269.37 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62992165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).