3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid

C8H13N3O3S3 — CID 58912198

IUPAC3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid
SMILESCSc1nc(C)nc(SCCCS(=O)(=O)O)n1
InChIInChI=1S/C8H13N3O3S3/c1-6-9-7(15-2)11-8(10-6)16-4-3-5-17(12,13)14/h3-5H2,1-2H3,(H,12,13,14)
InChIKeyDVUBDKWUCORKNL-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.27
Rot. Bonds6

About 3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid

3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid (PubChem CID 58912198) has the molecular formula C8H13N3O3S3 and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid
PubChem CID58912198
Molecular FormulaC8H13N3O3S3
Molecular Weight295.41 g/mol
Exact Mass295.01
IUPAC Name3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid
SMILESCSc1nc(C)nc(SCCCS(=O)(=O)O)n1
InChIInChI=1S/C8H13N3O3S3/c1-6-9-7(15-2)11-8(10-6)16-4-3-5-17(12,13)14/h3-5H2,1-2H3,(H,12,13,14)
InChIKeyDVUBDKWUCORKNL-UHFFFAOYSA-N
XLogP1.27
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-Methyl-6-(2-sulfooxyethylsulfonyl)-1,3,5-triazin-2-yl]sulfonyl]ethyl hydrogen sulfate
CID 57529405
4-Methylsulfanyl-6-(methylsulfonylmethyl)-1,3,5-triazin-2-amine
CID 83085369
4-Methylsulfanyl-6-(1-methylsulfonylethyl)-1,3,5-triazin-2-amine
CID 104518312

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid?
The IUPAC name of 3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid (CID 58912198) is 3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid is CSc1nc(C)nc(SCCCS(=O)(=O)O)n1.
What is the InChIKey of 3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid?
The InChIKey is DVUBDKWUCORKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S3/c1-6-9-7(15-2)11-8(10-6)16-4-3-5-17(12,13)14/h3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid?
3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid has a molecular weight of 295.41 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-6-methylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 58912198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).