5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid

C10H12N2O3S — CID 62298350

IUPAC5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CSc2ncccn2)O1
InChIInChI=1S/C10H12N2O3S/c13-9(14)8-3-2-7(15-8)6-16-10-11-4-1-5-12-10/h1,4-5,7-8H,2-3,6H2,(H,13,14)
InChIKeyTXDPRYVKZXCIJD-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.20
Rot. Bonds4

About 5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid

5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid (PubChem CID 62298350) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid
PubChem CID62298350
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CSc2ncccn2)O1
InChIInChI=1S/C10H12N2O3S/c13-9(14)8-3-2-7(15-8)6-16-10-11-4-1-5-12-10/h1,4-5,7-8H,2-3,6H2,(H,13,14)
InChIKeyTXDPRYVKZXCIJD-UHFFFAOYSA-N
XLogP1.20
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid?
The IUPAC name of 5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid (CID 62298350) is 5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid is O=C(O)C1CCC(CSc2ncccn2)O1.
What is the InChIKey of 5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid?
The InChIKey is TXDPRYVKZXCIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c13-9(14)8-3-2-7(15-8)6-16-10-11-4-1-5-12-10/h1,4-5,7-8H,2-3,6H2,(H,13,14).
What are the key properties of 5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid?
5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid has a molecular weight of 240.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrimidin-2-ylsulfanylmethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 62298350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).