3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile

C8H9ClN4S2 — CID 67666727

IUPAC3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile
SMILESCCCCSc1nsnc1Cl.N#CC#N
InChIInChI=1S/C6H9ClN2S2.C2N2/c1-2-3-4-10-6-5(7)8-11-9-6;3-1-2-4/h2-4H2,1H3;
InChIKeyZDYTZLOXVVFQNV-UHFFFAOYSA-N
MW260.77 g/mol
LogP3.12
Rot. Bonds4

About 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile

3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile (PubChem CID 67666727) has the molecular formula C8H9ClN4S2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile.

Molecular Properties

Compound Name3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile
PubChem CID67666727
Molecular FormulaC8H9ClN4S2
Molecular Weight260.77 g/mol
Exact Mass260.00
IUPAC Name3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile
SMILESCCCCSc1nsnc1Cl.N#CC#N
InChIInChI=1S/C6H9ClN2S2.C2N2/c1-2-3-4-10-6-5(7)8-11-9-6;3-1-2-4/h2-4H2,1H3;
InChIKeyZDYTZLOXVVFQNV-UHFFFAOYSA-N
XLogP3.12
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile?
The IUPAC name of 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile (CID 67666727) is 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile.
What is the SMILES notation for 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile?
The canonical SMILES for 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile is CCCCSc1nsnc1Cl.N#CC#N.
What is the InChIKey of 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile?
The InChIKey is ZDYTZLOXVVFQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S2.C2N2/c1-2-3-4-10-6-5(7)8-11-9-6;3-1-2-4/h2-4H2,1H3;.
What are the key properties of 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile?
3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile has a molecular weight of 260.77 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-chloro-1,2,5-thiadiazole;oxalonitrile is sourced from PubChem (CID 67666727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).