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

C8H12N4S6 — CID 157161676

IUPAC5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCSc1n[nH]c(=S)s1.CCSc1n[nH]c(=S)s1
InChIInChI=1S/2C4H6N2S3/c2*1-2-8-4-6-5-3(7)9-4/h2*2H2,1H3,(H,5,7)
InChIKeyAMLKQWDPDWYWLD-UHFFFAOYSA-N
MW356.61 g/mol
LogP4.63
Rot. Bonds4

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

5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 157161676) has the molecular formula C8H12N4S6 and a molecular weight of 356.61 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 CID157161676
Molecular FormulaC8H12N4S6
Molecular Weight356.61 g/mol
Exact Mass355.94
IUPAC Name5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCSc1n[nH]c(=S)s1.CCSc1n[nH]c(=S)s1
InChIInChI=1S/2C4H6N2S3/c2*1-2-8-4-6-5-3(7)9-4/h2*2H2,1H3,(H,5,7)
InChIKeyAMLKQWDPDWYWLD-UHFFFAOYSA-N
XLogP4.63
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 157161676) 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.CCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is AMLKQWDPDWYWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6N2S3/c2*1-2-8-4-6-5-3(7)9-4/h2*2H2,1H3,(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 356.61 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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 157161676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).