5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C4H6N2S3 — CID 1201366

IUPAC5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCSc1n[nH]c(=S)s1
InChIInChI=1S/C4H6N2S3/c1-2-8-4-6-5-3(7)9-4/h2H2,1H3,(H,5,7)
InChIKeyJLJYQXMUUKOBBO-UHFFFAOYSA-N
MW178.31 g/mol
LogP2.31
Rot. Bonds2

About 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione

5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 1201366) has the molecular formula C4H6N2S3 and a molecular weight of 178.31 g/mol. Its IUPAC name is 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID1201366
Molecular FormulaC4H6N2S3
Molecular Weight178.31 g/mol
Exact Mass177.97
IUPAC Name5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCSc1n[nH]c(=S)s1
InChIInChI=1S/C4H6N2S3/c1-2-8-4-6-5-3(7)9-4/h2H2,1H3,(H,5,7)
InChIKeyJLJYQXMUUKOBBO-UHFFFAOYSA-N
XLogP2.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 1201366) is 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is JLJYQXMUUKOBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S3/c1-2-8-4-6-5-3(7)9-4/h2H2,1H3,(H,5,7).
What are the key properties of 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 178.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 1201366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).