3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid

C9H12N2O3S — CID 63098943

IUPAC3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid
SMILESCCC(CC(=O)O)Sc1nccc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-2-6(5-8(13)14)15-9-10-4-3-7(12)11-9/h3-4,6H,2,5H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyOOBJXXVVZPEGEH-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.12
Rot. Bonds5

About 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid

3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid (PubChem CID 63098943) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid
PubChem CID63098943
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid
SMILESCCC(CC(=O)O)Sc1nccc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-2-6(5-8(13)14)15-9-10-4-3-7(12)11-9/h3-4,6H,2,5H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyOOBJXXVVZPEGEH-UHFFFAOYSA-N
XLogP1.12
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid?
The IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid (CID 63098943) is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid is CCC(CC(=O)O)Sc1nccc(=O)[nH]1.
What is the InChIKey of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid?
The InChIKey is OOBJXXVVZPEGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-2-6(5-8(13)14)15-9-10-4-3-7(12)11-9/h3-4,6H,2,5H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid?
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 63098943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).