2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate

C8H9N2O3S- — CID 57350320

IUPAC2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCC(Sc1nccc(=O)[nH]1)C(=O)[O-]
InChIInChI=1S/C8H10N2O3S/c1-2-5(7(12)13)14-8-9-4-3-6(11)10-8/h3-5H,2H2,1H3,(H,12,13)(H,9,10,11)/p-1
InChIKeyYCLFLKAVOHILMD-UHFFFAOYSA-M
MW213.24 g/mol
LogP-0.61
Rot. Bonds4

About 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate

2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate (PubChem CID 57350320) has the molecular formula C8H9N2O3S- and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Name2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
PubChem CID57350320
Molecular FormulaC8H9N2O3S-
Molecular Weight213.24 g/mol
Exact Mass213.03
IUPAC Name2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCC(Sc1nccc(=O)[nH]1)C(=O)[O-]
InChIInChI=1S/C8H10N2O3S/c1-2-5(7(12)13)14-8-9-4-3-6(11)10-8/h3-5H,2H2,1H3,(H,12,13)(H,9,10,11)/p-1
InChIKeyYCLFLKAVOHILMD-UHFFFAOYSA-M
XLogP-0.61
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The IUPAC name of 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate (CID 57350320) is 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate.
What is the SMILES notation for 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The canonical SMILES for 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate is CCC(Sc1nccc(=O)[nH]1)C(=O)[O-].
What is the InChIKey of 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The InChIKey is YCLFLKAVOHILMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N2O3S/c1-2-5(7(12)13)14-8-9-4-3-6(11)10-8/h3-5H,2H2,1H3,(H,12,13)(H,9,10,11)/p-1.
What are the key properties of 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate has a molecular weight of 213.24 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 57350320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).