1-methylthiopyran-4-sulfonic acid

C6H8O3S2 — CID 58078951

IUPAC1-methylthiopyran-4-sulfonic acid
SMILESCS1=CC=C(S(=O)(=O)O)C=C1
InChIInChI=1S/C6H8O3S2/c1-10-4-2-6(3-5-10)11(7,8)9/h2-5H,1H3,(H,7,8,9)
InChIKeyHDVJTNZBTLTYMA-UHFFFAOYSA-N
MW192.26 g/mol
LogP0.99
Rot. Bonds1

About 1-methylthiopyran-4-sulfonic acid

1-methylthiopyran-4-sulfonic acid (PubChem CID 58078951) has the molecular formula C6H8O3S2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-methylthiopyran-4-sulfonic acid.

Molecular Properties

Compound Name1-methylthiopyran-4-sulfonic acid
PubChem CID58078951
Molecular FormulaC6H8O3S2
Molecular Weight192.26 g/mol
Exact Mass191.99
IUPAC Name1-methylthiopyran-4-sulfonic acid
SMILESCS1=CC=C(S(=O)(=O)O)C=C1
InChIInChI=1S/C6H8O3S2/c1-10-4-2-6(3-5-10)11(7,8)9/h2-5H,1H3,(H,7,8,9)
InChIKeyHDVJTNZBTLTYMA-UHFFFAOYSA-N
XLogP0.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylthiopyran-4-sulfonic acid?
The IUPAC name of 1-methylthiopyran-4-sulfonic acid (CID 58078951) is 1-methylthiopyran-4-sulfonic acid.
What is the SMILES notation for 1-methylthiopyran-4-sulfonic acid?
The canonical SMILES for 1-methylthiopyran-4-sulfonic acid is CS1=CC=C(S(=O)(=O)O)C=C1.
What is the InChIKey of 1-methylthiopyran-4-sulfonic acid?
The InChIKey is HDVJTNZBTLTYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S2/c1-10-4-2-6(3-5-10)11(7,8)9/h2-5H,1H3,(H,7,8,9).
What are the key properties of 1-methylthiopyran-4-sulfonic acid?
1-methylthiopyran-4-sulfonic acid has a molecular weight of 192.26 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylthiopyran-4-sulfonic acid is sourced from PubChem (CID 58078951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).