3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole

C7H8N2S2 — CID 21403850

IUPAC3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole
SMILESC#CCSc1nc(CC)ns1
InChIInChI=1S/C7H8N2S2/c1-3-5-10-7-8-6(4-2)9-11-7/h1H,4-5H2,2H3
InChIKeyOQARDMDISVUHQD-UHFFFAOYSA-N
MW184.29 g/mol
LogP1.83
Rot. Bonds3

About 3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole

3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole (PubChem CID 21403850) has the molecular formula C7H8N2S2 and a molecular weight of 184.29 g/mol. Its IUPAC name is 3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole
PubChem CID21403850
Molecular FormulaC7H8N2S2
Molecular Weight184.29 g/mol
Exact Mass184.01
IUPAC Name3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole
SMILESC#CCSc1nc(CC)ns1
InChIInChI=1S/C7H8N2S2/c1-3-5-10-7-8-6(4-2)9-11-7/h1H,4-5H2,2H3
InChIKeyOQARDMDISVUHQD-UHFFFAOYSA-N
XLogP1.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole (CID 21403850) is 3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole is C#CCSc1nc(CC)ns1.
What is the InChIKey of 3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole?
The InChIKey is OQARDMDISVUHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S2/c1-3-5-10-7-8-6(4-2)9-11-7/h1H,4-5H2,2H3.
What are the key properties of 3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole?
3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole has a molecular weight of 184.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole is sourced from PubChem (CID 21403850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).