2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid

C11H14N2O4S3 — CID 54550738

IUPAC2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid
SMILESCOc1cc(OC)nc(SC2(CC(=O)O)SCCS2)n1
InChIInChI=1S/C11H14N2O4S3/c1-16-7-5-8(17-2)13-10(12-7)20-11(6-9(14)15)18-3-4-19-11/h5H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyZJSNQOQHUDIEST-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.19
Rot. Bonds6

About 2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid

2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid (PubChem CID 54550738) has the molecular formula C11H14N2O4S3 and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid
PubChem CID54550738
Molecular FormulaC11H14N2O4S3
Molecular Weight334.44 g/mol
Exact Mass334.01
IUPAC Name2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid
SMILESCOc1cc(OC)nc(SC2(CC(=O)O)SCCS2)n1
InChIInChI=1S/C11H14N2O4S3/c1-16-7-5-8(17-2)13-10(12-7)20-11(6-9(14)15)18-3-4-19-11/h5H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyZJSNQOQHUDIEST-UHFFFAOYSA-N
XLogP2.19
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid?
The IUPAC name of 2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid (CID 54550738) is 2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid?
The canonical SMILES for 2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid is COc1cc(OC)nc(SC2(CC(=O)O)SCCS2)n1.
What is the InChIKey of 2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid?
The InChIKey is ZJSNQOQHUDIEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S3/c1-16-7-5-8(17-2)13-10(12-7)20-11(6-9(14)15)18-3-4-19-11/h5H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid?
2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid has a molecular weight of 334.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1,3-dithiolan-2-yl]acetic acid is sourced from PubChem (CID 54550738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).