5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione

C14H26N2S4 — CID 6452217

IUPAC5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCCCCCSSc1n[nH]c(=S)s1
InChIInChI=1S/C14H26N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-18-20-14-16-15-13(17)19-14/h2-12H2,1H3,(H,15,17)
InChIKeyJGKULQMKNNNNKK-UHFFFAOYSA-N
MW350.64 g/mol
LogP6.86
Rot. Bonds13

About 5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione

5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 6452217) has the molecular formula C14H26N2S4 and a molecular weight of 350.64 g/mol. Its IUPAC name is 5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID6452217
Molecular FormulaC14H26N2S4
Molecular Weight350.64 g/mol
Exact Mass350.10
IUPAC Name5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCCCCCSSc1n[nH]c(=S)s1
InChIInChI=1S/C14H26N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-18-20-14-16-15-13(17)19-14/h2-12H2,1H3,(H,15,17)
InChIKeyJGKULQMKNNNNKK-UHFFFAOYSA-N
XLogP6.86
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione (CID 6452217) is 5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione is CCCCCCCCCCCCSSc1n[nH]c(=S)s1.
What is the InChIKey of 5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is JGKULQMKNNNNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-18-20-14-16-15-13(17)19-14/h2-12H2,1H3,(H,15,17).
What are the key properties of 5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione?
5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 350.64 g/mol, XLogP of 6.86, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dodecyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 6452217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).