2-butyl-5-chloro-1,3,4-thiadiazole

C6H9ClN2S — CID 63386122

IUPAC2-butyl-5-chloro-1,3,4-thiadiazole
SMILESCCCCc1nnc(Cl)s1
InChIInChI=1S/C6H9ClN2S/c1-2-3-4-5-8-9-6(7)10-5/h2-4H2,1H3
InChIKeyJLTFCYNKIQTETO-UHFFFAOYSA-N
MW176.67 g/mol
LogP2.53
Rot. Bonds3

About 2-butyl-5-chloro-1,3,4-thiadiazole

2-butyl-5-chloro-1,3,4-thiadiazole (PubChem CID 63386122) has the molecular formula C6H9ClN2S and a molecular weight of 176.67 g/mol. Its IUPAC name is 2-butyl-5-chloro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butyl-5-chloro-1,3,4-thiadiazole
PubChem CID63386122
Molecular FormulaC6H9ClN2S
Molecular Weight176.67 g/mol
Exact Mass176.02
IUPAC Name2-butyl-5-chloro-1,3,4-thiadiazole
SMILESCCCCc1nnc(Cl)s1
InChIInChI=1S/C6H9ClN2S/c1-2-3-4-5-8-9-6(7)10-5/h2-4H2,1H3
InChIKeyJLTFCYNKIQTETO-UHFFFAOYSA-N
XLogP2.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.67
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-1,3,4-thiadiazole?
The IUPAC name of 2-butyl-5-chloro-1,3,4-thiadiazole (CID 63386122) is 2-butyl-5-chloro-1,3,4-thiadiazole.
What is the SMILES notation for 2-butyl-5-chloro-1,3,4-thiadiazole?
The canonical SMILES for 2-butyl-5-chloro-1,3,4-thiadiazole is CCCCc1nnc(Cl)s1.
What is the InChIKey of 2-butyl-5-chloro-1,3,4-thiadiazole?
The InChIKey is JLTFCYNKIQTETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S/c1-2-3-4-5-8-9-6(7)10-5/h2-4H2,1H3.
What are the key properties of 2-butyl-5-chloro-1,3,4-thiadiazole?
2-butyl-5-chloro-1,3,4-thiadiazole has a molecular weight of 176.67 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-chloro-1,3,4-thiadiazole is sourced from PubChem (CID 63386122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).