2-pyrimidin-2-ylsulfinylacetic acid

C6H6N2O3S — CID 170537145

IUPAC2-pyrimidin-2-ylsulfinylacetic acid
SMILESO=C(O)CS(=O)c1ncccn1
InChIInChI=1S/C6H6N2O3S/c9-5(10)4-12(11)6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10)
InChIKeyCVXBQRCQYIAFBU-UHFFFAOYSA-N
MW186.19 g/mol
LogP-0.33
Rot. Bonds3

About 2-pyrimidin-2-ylsulfinylacetic acid

2-pyrimidin-2-ylsulfinylacetic acid (PubChem CID 170537145) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-pyrimidin-2-ylsulfinylacetic acid.

Molecular Properties

Compound Name2-pyrimidin-2-ylsulfinylacetic acid
PubChem CID170537145
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name2-pyrimidin-2-ylsulfinylacetic acid
SMILESO=C(O)CS(=O)c1ncccn1
InChIInChI=1S/C6H6N2O3S/c9-5(10)4-12(11)6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10)
InChIKeyCVXBQRCQYIAFBU-UHFFFAOYSA-N
XLogP-0.33
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-ylsulfinylacetic acid?
The IUPAC name of 2-pyrimidin-2-ylsulfinylacetic acid (CID 170537145) is 2-pyrimidin-2-ylsulfinylacetic acid.
What is the SMILES notation for 2-pyrimidin-2-ylsulfinylacetic acid?
The canonical SMILES for 2-pyrimidin-2-ylsulfinylacetic acid is O=C(O)CS(=O)c1ncccn1.
What is the InChIKey of 2-pyrimidin-2-ylsulfinylacetic acid?
The InChIKey is CVXBQRCQYIAFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c9-5(10)4-12(11)6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10).
What are the key properties of 2-pyrimidin-2-ylsulfinylacetic acid?
2-pyrimidin-2-ylsulfinylacetic acid has a molecular weight of 186.19 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylsulfinylacetic acid is sourced from PubChem (CID 170537145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).