2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid

C10H13N3O3S — CID 63663393

IUPAC2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1C1CCC(=O)NC1
InChIInChI=1S/C10H13N3O3S/c14-8-2-1-7(5-12-8)13-4-3-11-10(13)17-6-9(15)16/h3-4,7H,1-2,5-6H2,(H,12,14)(H,15,16)
InChIKeyKQJQHBJIAQVVEF-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.51
Rot. Bonds4

About 2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid

2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 63663393) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID63663393
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1C1CCC(=O)NC1
InChIInChI=1S/C10H13N3O3S/c14-8-2-1-7(5-12-8)13-4-3-11-10(13)17-6-9(15)16/h3-4,7H,1-2,5-6H2,(H,12,14)(H,15,16)
InChIKeyKQJQHBJIAQVVEF-UHFFFAOYSA-N
XLogP0.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid (CID 63663393) is 2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1C1CCC(=O)NC1.
What is the InChIKey of 2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is KQJQHBJIAQVVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c14-8-2-1-7(5-12-8)13-4-3-11-10(13)17-6-9(15)16/h3-4,7H,1-2,5-6H2,(H,12,14)(H,15,16).
What are the key properties of 2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 255.30 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-oxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 63663393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).