[5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid

C4H6N2O6S5 — CID 5121959

IUPAC[5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid
SMILESO=S(=O)(O)CSc1nnc(SCS(=O)(=O)O)s1
InChIInChI=1S/C4H6N2O6S5/c7-16(8,9)1-13-3-5-6-4(15-3)14-2-17(10,11)12/h1-2H2,(H,7,8,9)(H,10,11,12)
InChIKeyIBQDRSQACXROAF-UHFFFAOYSA-N
MW338.44 g/mol
LogP0.41
Rot. Bonds6

About [5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid

[5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid (PubChem CID 5121959) has the molecular formula C4H6N2O6S5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid.

Molecular Properties

Compound Name[5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid
PubChem CID5121959
Molecular FormulaC4H6N2O6S5
Molecular Weight338.44 g/mol
Exact Mass337.88
IUPAC Name[5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid
SMILESO=S(=O)(O)CSc1nnc(SCS(=O)(=O)O)s1
InChIInChI=1S/C4H6N2O6S5/c7-16(8,9)1-13-3-5-6-4(15-3)14-2-17(10,11)12/h1-2H2,(H,7,8,9)(H,10,11,12)
InChIKeyIBQDRSQACXROAF-UHFFFAOYSA-N
XLogP0.41
TPSA134.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 58800883
3-[[5-(2,3-dihydroxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
CID 15144528
2-tert-butylsulfanyl-5-ethylsulfonyl-1,3,4-thiadiazole
CID 57072669
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7898068
2-ethylsulfonyl-5-methylsulfanyl-1,3,4-thiadiazole
CID 54306684
2-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9375739
N-cyclopropyl-2-[[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2513599
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
CID 39905896
2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde
CID 57138225
sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid
CID 54609359
2-ethylsulfanyl-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole
CID 47094995

Frequently Asked Questions

What is the IUPAC name of [5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid?
The IUPAC name of [5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid (CID 5121959) is [5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid.
What is the SMILES notation for [5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid?
The canonical SMILES for [5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid is O=S(=O)(O)CSc1nnc(SCS(=O)(=O)O)s1.
What is the InChIKey of [5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid?
The InChIKey is IBQDRSQACXROAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O6S5/c7-16(8,9)1-13-3-5-6-4(15-3)14-2-17(10,11)12/h1-2H2,(H,7,8,9)(H,10,11,12).
What are the key properties of [5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid?
[5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid has a molecular weight of 338.44 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid is sourced from PubChem (CID 5121959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).