4-(butoxymethyl)-5-chlorothiadiazole

C7H11ClN2OS — CID 43625662

IUPAC4-(butoxymethyl)-5-chlorothiadiazole
SMILESCCCCOCc1nnsc1Cl
InChIInChI=1S/C7H11ClN2OS/c1-2-3-4-11-5-6-7(8)12-10-9-6/h2-5H2,1H3
InChIKeyVGZKFHAQDNEXGQ-UHFFFAOYSA-N
MW206.70 g/mol
LogP2.51
Rot. Bonds5

About 4-(butoxymethyl)-5-chlorothiadiazole

4-(butoxymethyl)-5-chlorothiadiazole (PubChem CID 43625662) has the molecular formula C7H11ClN2OS and a molecular weight of 206.70 g/mol. Its IUPAC name is 4-(butoxymethyl)-5-chlorothiadiazole.

Molecular Properties

Compound Name4-(butoxymethyl)-5-chlorothiadiazole
PubChem CID43625662
Molecular FormulaC7H11ClN2OS
Molecular Weight206.70 g/mol
Exact Mass206.03
IUPAC Name4-(butoxymethyl)-5-chlorothiadiazole
SMILESCCCCOCc1nnsc1Cl
InChIInChI=1S/C7H11ClN2OS/c1-2-3-4-11-5-6-7(8)12-10-9-6/h2-5H2,1H3
InChIKeyVGZKFHAQDNEXGQ-UHFFFAOYSA-N
XLogP2.51
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.70
LogP ≤ 52.51
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 4-(butoxymethyl)-5-chlorothiadiazole?
The IUPAC name of 4-(butoxymethyl)-5-chlorothiadiazole (CID 43625662) is 4-(butoxymethyl)-5-chlorothiadiazole.
What is the SMILES notation for 4-(butoxymethyl)-5-chlorothiadiazole?
The canonical SMILES for 4-(butoxymethyl)-5-chlorothiadiazole is CCCCOCc1nnsc1Cl.
What is the InChIKey of 4-(butoxymethyl)-5-chlorothiadiazole?
The InChIKey is VGZKFHAQDNEXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2OS/c1-2-3-4-11-5-6-7(8)12-10-9-6/h2-5H2,1H3.
What are the key properties of 4-(butoxymethyl)-5-chlorothiadiazole?
4-(butoxymethyl)-5-chlorothiadiazole has a molecular weight of 206.70 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-5-chlorothiadiazole is sourced from PubChem (CID 43625662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).