sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid

C6H6N2NaO2S7+ — CID 54609359

IUPACsodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid
SMILESS=C(S)OCSc1nnc(SCOC(=S)S)s1.[Na+]
InChIInChI=1S/C6H6N2O2S7.Na/c11-5(12)9-1-15-3-7-8-4(17-3)16-2-10-6(13)14;/h1-2H2,(H,11,12)(H,13,14);/q;+1
InChIKeyYEBKNASCRACVHU-UHFFFAOYSA-N
MW385.59 g/mol
LogP0.10
Rot. Bonds6

About sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid

sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid (PubChem CID 54609359) has the molecular formula C6H6N2NaO2S7+ and a molecular weight of 385.59 g/mol. Its IUPAC name is sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid.

Molecular Properties

Compound Namesodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid
PubChem CID54609359
Molecular FormulaC6H6N2NaO2S7+
Molecular Weight385.59 g/mol
Exact Mass384.84
IUPAC Namesodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid
SMILESS=C(S)OCSc1nnc(SCOC(=S)S)s1.[Na+]
InChIInChI=1S/C6H6N2O2S7.Na/c11-5(12)9-1-15-3-7-8-4(17-3)16-2-10-6(13)14;/h1-2H2,(H,11,12)(H,13,14);/q;+1
InChIKeyYEBKNASCRACVHU-UHFFFAOYSA-N
XLogP0.10
TPSA44.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(methoxymethylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 22889812
ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 118909301
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 58800883
[5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid
CID 5121959
3-[[5-(2,3-dihydroxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
CID 15144528
2-[[5-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9375744
2-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9375739
methyl 2-bromo-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 115382603
methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 7784001
2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]ethanol
CID 61071093
2-ethylsulfanyl-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole
CID 47094995
(2R)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 106933430

Frequently Asked Questions

What is the IUPAC name of sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid?
The IUPAC name of sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid (CID 54609359) is sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid.
What is the SMILES notation for sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid?
The canonical SMILES for sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid is S=C(S)OCSc1nnc(SCOC(=S)S)s1.[Na+].
What is the InChIKey of sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid?
The InChIKey is YEBKNASCRACVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S7.Na/c11-5(12)9-1-15-3-7-8-4(17-3)16-2-10-6(13)14;/h1-2H2,(H,11,12)(H,13,14);/q;+1.
What are the key properties of sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid?
sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid has a molecular weight of 385.59 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-(dithiocarboxyoxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethoxymethanedithioic acid is sourced from PubChem (CID 54609359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).