3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole

C9H16N2S2 — CID 90393061

IUPAC3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole
SMILESCCCCCCSc1nsc(C)n1
InChIInChI=1S/C9H16N2S2/c1-3-4-5-6-7-12-9-10-8(2)13-11-9/h3-7H2,1-2H3
InChIKeyLESOQARPJOBREN-UHFFFAOYSA-N
MW216.37 g/mol
LogP3.52
Rot. Bonds6

About 3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole

3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole (PubChem CID 90393061) has the molecular formula C9H16N2S2 and a molecular weight of 216.37 g/mol. Its IUPAC name is 3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole
PubChem CID90393061
Molecular FormulaC9H16N2S2
Molecular Weight216.37 g/mol
Exact Mass216.08
IUPAC Name3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole
SMILESCCCCCCSc1nsc(C)n1
InChIInChI=1S/C9H16N2S2/c1-3-4-5-6-7-12-9-10-8(2)13-11-9/h3-7H2,1-2H3
InChIKeyLESOQARPJOBREN-UHFFFAOYSA-N
XLogP3.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole?
The IUPAC name of 3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole (CID 90393061) is 3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole?
The canonical SMILES for 3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole is CCCCCCSc1nsc(C)n1.
What is the InChIKey of 3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole?
The InChIKey is LESOQARPJOBREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S2/c1-3-4-5-6-7-12-9-10-8(2)13-11-9/h3-7H2,1-2H3.
What are the key properties of 3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole?
3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole has a molecular weight of 216.37 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-5-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 90393061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).