sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid

C4H7N2NaO3S4 — CID 173424258

IUPACsodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCSc1n[nH]c(=S)s1.[H-].[Na+]
InChIInChI=1S/C4H6N2O3S4.Na.H/c7-13(8,9)2-1-11-4-6-5-3(10)12-4;;/h1-2H2,(H,5,10)(H,7,8,9);;/q;+1;-1
InChIKeyUFHBOKCTIDALJM-UHFFFAOYSA-N
MW282.37 g/mol
LogP-1.70
Rot. Bonds4

About sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid

sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid (PubChem CID 173424258) has the molecular formula C4H7N2NaO3S4 and a molecular weight of 282.37 g/mol. Its IUPAC name is sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid.

Molecular Properties

Compound Namesodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid
PubChem CID173424258
Molecular FormulaC4H7N2NaO3S4
Molecular Weight282.37 g/mol
Exact Mass281.92
IUPAC Namesodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCSc1n[nH]c(=S)s1.[H-].[Na+]
InChIInChI=1S/C4H6N2O3S4.Na.H/c7-13(8,9)2-1-11-4-6-5-3(10)12-4;;/h1-2H2,(H,5,10)(H,7,8,9);;/q;+1;-1
InChIKeyUFHBOKCTIDALJM-UHFFFAOYSA-N
XLogP-1.70
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2735523
5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 71361512
2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid
CID 173407760
5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 160757550
5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 820353
5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 2818227
ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate
CID 2802191
(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid
CID 21328821
5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 14251310
5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 166046358
10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate
CID 139686748
2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate
CID 118215254

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid?
The IUPAC name of sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid (CID 173424258) is sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid.
What is the SMILES notation for sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid?
The canonical SMILES for sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid is O=S(=O)(O)CCSc1n[nH]c(=S)s1.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid?
The InChIKey is UFHBOKCTIDALJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O3S4.Na.H/c7-13(8,9)2-1-11-4-6-5-3(10)12-4;;/h1-2H2,(H,5,10)(H,7,8,9);;/q;+1;-1.
What are the key properties of sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid?
sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid has a molecular weight of 282.37 g/mol, XLogP of -1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid is sourced from PubChem (CID 173424258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).