4-(4-chlorobutyl)thiadiazole

C6H9ClN2S — CID 130549997

IUPAC4-(4-chlorobutyl)thiadiazole
SMILESClCCCCc1csnn1
InChIInChI=1S/C6H9ClN2S/c7-4-2-1-3-6-5-10-9-8-6/h5H,1-4H2
InChIKeyDGESXIGCJUTCAZ-UHFFFAOYSA-N
MW176.67 g/mol
LogP2.10
Rot. Bonds4

About 4-(4-chlorobutyl)thiadiazole

4-(4-chlorobutyl)thiadiazole (PubChem CID 130549997) has the molecular formula C6H9ClN2S and a molecular weight of 176.67 g/mol. Its IUPAC name is 4-(4-chlorobutyl)thiadiazole.

Molecular Properties

Compound Name4-(4-chlorobutyl)thiadiazole
PubChem CID130549997
Molecular FormulaC6H9ClN2S
Molecular Weight176.67 g/mol
Exact Mass176.02
IUPAC Name4-(4-chlorobutyl)thiadiazole
SMILESClCCCCc1csnn1
InChIInChI=1S/C6H9ClN2S/c7-4-2-1-3-6-5-10-9-8-6/h5H,1-4H2
InChIKeyDGESXIGCJUTCAZ-UHFFFAOYSA-N
XLogP2.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.67
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutyl)thiadiazole?
The IUPAC name of 4-(4-chlorobutyl)thiadiazole (CID 130549997) is 4-(4-chlorobutyl)thiadiazole.
What is the SMILES notation for 4-(4-chlorobutyl)thiadiazole?
The canonical SMILES for 4-(4-chlorobutyl)thiadiazole is ClCCCCc1csnn1.
What is the InChIKey of 4-(4-chlorobutyl)thiadiazole?
The InChIKey is DGESXIGCJUTCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S/c7-4-2-1-3-6-5-10-9-8-6/h5H,1-4H2.
What are the key properties of 4-(4-chlorobutyl)thiadiazole?
4-(4-chlorobutyl)thiadiazole has a molecular weight of 176.67 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutyl)thiadiazole is sourced from PubChem (CID 130549997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).