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

C11H20N2S4 — CID 20591315

IUPAC5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCCSSc1n[nH]c(=S)s1
InChIInChI=1S/C11H20N2S4/c1-2-3-4-5-6-7-8-9-15-17-11-13-12-10(14)16-11/h2-9H2,1H3,(H,12,14)
InChIKeyRCOVLMFUYGRRIQ-UHFFFAOYSA-N
MW308.56 g/mol
LogP5.69
Rot. Bonds10

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

5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 20591315) has the molecular formula C11H20N2S4 and a molecular weight of 308.56 g/mol. Its IUPAC name is 5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID20591315
Molecular FormulaC11H20N2S4
Molecular Weight308.56 g/mol
Exact Mass308.05
IUPAC Name5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCCSSc1n[nH]c(=S)s1
InChIInChI=1S/C11H20N2S4/c1-2-3-4-5-6-7-8-9-15-17-11-13-12-10(14)16-11/h2-9H2,1H3,(H,12,14)
InChIKeyRCOVLMFUYGRRIQ-UHFFFAOYSA-N
XLogP5.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.56
LogP ≤ 55.69
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-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione (CID 20591315) is 5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione is CCCCCCCCCSSc1n[nH]c(=S)s1.
What is the InChIKey of 5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is RCOVLMFUYGRRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S4/c1-2-3-4-5-6-7-8-9-15-17-11-13-12-10(14)16-11/h2-9H2,1H3,(H,12,14).
What are the key properties of 5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione?
5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 308.56 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 20591315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).