2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid

C6H6N2O3S — CID 114573964

IUPAC2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1cc(=O)[nH]cn1
InChIInChI=1S/C6H6N2O3S/c9-4-1-5(8-3-7-4)12-2-6(10)11/h1,3H,2H2,(H,10,11)(H,7,8,9)
InChIKeyFREGQSAYEKLSMY-UHFFFAOYSA-N
MW186.19 g/mol
LogP-0.05
Rot. Bonds3

About 2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid

2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (PubChem CID 114573964) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
PubChem CID114573964
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1cc(=O)[nH]cn1
InChIInChI=1S/C6H6N2O3S/c9-4-1-5(8-3-7-4)12-2-6(10)11/h1,3H,2H2,(H,10,11)(H,7,8,9)
InChIKeyFREGQSAYEKLSMY-UHFFFAOYSA-N
XLogP-0.05
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (CID 114573964) is 2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is O=C(O)CSc1cc(=O)[nH]cn1.
What is the InChIKey of 2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The InChIKey is FREGQSAYEKLSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c9-4-1-5(8-3-7-4)12-2-6(10)11/h1,3H,2H2,(H,10,11)(H,7,8,9).
What are the key properties of 2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid has a molecular weight of 186.19 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 114573964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).