sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate

C8H5N2NaO3S4 — CID 22972169

IUPACsodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Sc2n[nH]c(=S)s2)cc1.[Na+]
InChIInChI=1S/C8H6N2O3S4.Na/c11-17(12,13)6-3-1-5(2-4-6)15-8-10-9-7(14)16-8;/h1-4H,(H,9,14)(H,11,12,13);/q;+1/p-1
InChIKeyNKFWCXVUOVPJNY-UHFFFAOYSA-M
MW328.40 g/mol
LogP-0.74
Rot. Bonds3

About sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate

sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate (PubChem CID 22972169) has the molecular formula C8H5N2NaO3S4 and a molecular weight of 328.40 g/mol. Its IUPAC name is sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate
PubChem CID22972169
Molecular FormulaC8H5N2NaO3S4
Molecular Weight328.40 g/mol
Exact Mass327.91
IUPAC Namesodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Sc2n[nH]c(=S)s2)cc1.[Na+]
InChIInChI=1S/C8H6N2O3S4.Na/c11-17(12,13)6-3-1-5(2-4-6)15-8-10-9-7(14)16-8;/h1-4H,(H,9,14)(H,11,12,13);/q;+1/p-1
InChIKeyNKFWCXVUOVPJNY-UHFFFAOYSA-M
XLogP-0.74
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate?
The IUPAC name of sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate (CID 22972169) is sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate is O=S(=O)([O-])c1ccc(Sc2n[nH]c(=S)s2)cc1.[Na+].
What is the InChIKey of sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate?
The InChIKey is NKFWCXVUOVPJNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6N2O3S4.Na/c11-17(12,13)6-3-1-5(2-4-6)15-8-10-9-7(14)16-8;/h1-4H,(H,9,14)(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate?
sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate has a molecular weight of 328.40 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]benzenesulfonate is sourced from PubChem (CID 22972169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).