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

C6H9ClN2OS — CID 10607798

IUPAC3-butoxy-4-chloro-1,2,5-thiadiazole
SMILESCCCCOc1nsnc1Cl
InChIInChI=1S/C6H9ClN2OS/c1-2-3-4-10-6-5(7)8-11-9-6/h2-4H2,1H3
InChIKeyVGFZWEJVWVSFDM-UHFFFAOYSA-N
MW192.67 g/mol
LogP2.37
Rot. Bonds4

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

3-butoxy-4-chloro-1,2,5-thiadiazole (PubChem CID 10607798) has the molecular formula C6H9ClN2OS and a molecular weight of 192.67 g/mol. Its IUPAC name is 3-butoxy-4-chloro-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-butoxy-4-chloro-1,2,5-thiadiazole
PubChem CID10607798
Molecular FormulaC6H9ClN2OS
Molecular Weight192.67 g/mol
Exact Mass192.01
IUPAC Name3-butoxy-4-chloro-1,2,5-thiadiazole
SMILESCCCCOc1nsnc1Cl
InChIInChI=1S/C6H9ClN2OS/c1-2-3-4-10-6-5(7)8-11-9-6/h2-4H2,1H3
InChIKeyVGFZWEJVWVSFDM-UHFFFAOYSA-N
XLogP2.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.67
LogP ≤ 52.37
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-butoxy-4-chloro-1,2,5-thiadiazole?
The IUPAC name of 3-butoxy-4-chloro-1,2,5-thiadiazole (CID 10607798) is 3-butoxy-4-chloro-1,2,5-thiadiazole.
What is the SMILES notation for 3-butoxy-4-chloro-1,2,5-thiadiazole?
The canonical SMILES for 3-butoxy-4-chloro-1,2,5-thiadiazole is CCCCOc1nsnc1Cl.
What is the InChIKey of 3-butoxy-4-chloro-1,2,5-thiadiazole?
The InChIKey is VGFZWEJVWVSFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2OS/c1-2-3-4-10-6-5(7)8-11-9-6/h2-4H2,1H3.
What are the key properties of 3-butoxy-4-chloro-1,2,5-thiadiazole?
3-butoxy-4-chloro-1,2,5-thiadiazole has a molecular weight of 192.67 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-chloro-1,2,5-thiadiazole is sourced from PubChem (CID 10607798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).