3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid

C8H11N3O4S — CID 62861763

IUPAC3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
SMILESCOc1nc(OC)nc(SCCC(=O)O)n1
InChIInChI=1S/C8H11N3O4S/c1-14-6-9-7(15-2)11-8(10-6)16-4-3-5(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKeyVSMHFPYBUHALHT-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.46
Rot. Bonds6

About 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid

3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid (PubChem CID 62861763) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
PubChem CID62861763
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
SMILESCOc1nc(OC)nc(SCCC(=O)O)n1
InChIInChI=1S/C8H11N3O4S/c1-14-6-9-7(15-2)11-8(10-6)16-4-3-5(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKeyVSMHFPYBUHALHT-UHFFFAOYSA-N
XLogP0.46
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid (CID 62861763) is 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid is COc1nc(OC)nc(SCCC(=O)O)n1.
What is the InChIKey of 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The InChIKey is VSMHFPYBUHALHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-14-6-9-7(15-2)11-8(10-6)16-4-3-5(12)13/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid has a molecular weight of 245.26 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 62861763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).