2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid

C9H10N2O4S2 — CID 3835556

IUPAC2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)nc(SCC(=O)O)n1
InChIInChI=1S/C9H10N2O4S2/c1-5-2-6(16-3-7(12)13)11-9(10-5)17-4-8(14)15/h2H,3-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyKIIVQAMSFDUPML-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.14
Rot. Bonds6

About 2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid

2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid (PubChem CID 3835556) has the molecular formula C9H10N2O4S2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid
PubChem CID3835556
Molecular FormulaC9H10N2O4S2
Molecular Weight274.32 g/mol
Exact Mass274.01
IUPAC Name2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)nc(SCC(=O)O)n1
InChIInChI=1S/C9H10N2O4S2/c1-5-2-6(16-3-7(12)13)11-9(10-5)17-4-8(14)15/h2H,3-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyKIIVQAMSFDUPML-UHFFFAOYSA-N
XLogP1.14
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid (CID 3835556) is 2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid is Cc1cc(SCC(=O)O)nc(SCC(=O)O)n1.
What is the InChIKey of 2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is KIIVQAMSFDUPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S2/c1-5-2-6(16-3-7(12)13)11-9(10-5)17-4-8(14)15/h2H,3-4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid?
2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 274.32 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 3835556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).