3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid

C9H8N2O3S2 — CID 21052291

IUPAC3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid
SMILESCc1nnc(-c2cccc(S(=O)(=O)O)c2)s1
InChIInChI=1S/C9H8N2O3S2/c1-6-10-11-9(15-6)7-3-2-4-8(5-7)16(12,13)14/h2-5H,1H3,(H,12,13,14)
InChIKeyNOBAULLAJRUIDH-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.76
Rot. Bonds2

About 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid

3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid (PubChem CID 21052291) has the molecular formula C9H8N2O3S2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid
PubChem CID21052291
Molecular FormulaC9H8N2O3S2
Molecular Weight256.31 g/mol
Exact Mass256.00
IUPAC Name3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid
SMILESCc1nnc(-c2cccc(S(=O)(=O)O)c2)s1
InChIInChI=1S/C9H8N2O3S2/c1-6-10-11-9(15-6)7-3-2-4-8(5-7)16(12,13)14/h2-5H,1H3,(H,12,13,14)
InChIKeyNOBAULLAJRUIDH-UHFFFAOYSA-N
XLogP1.76
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid?
The IUPAC name of 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid (CID 21052291) is 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid is Cc1nnc(-c2cccc(S(=O)(=O)O)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid?
The InChIKey is NOBAULLAJRUIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S2/c1-6-10-11-9(15-6)7-3-2-4-8(5-7)16(12,13)14/h2-5H,1H3,(H,12,13,14).
What are the key properties of 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid?
3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid has a molecular weight of 256.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 21052291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).