8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine

C11H11ClN2S — CID 91569496

IUPAC8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine
SMILESCc1ccc(Cl)c2c1N(C1CC1)C=NS2
InChIInChI=1S/C11H11ClN2S/c1-7-2-5-9(12)11-10(7)14(6-13-15-11)8-3-4-8/h2,5-6,8H,3-4H2,1H3
InChIKeyBXRULMLKNUYZIE-UHFFFAOYSA-N
MW238.74 g/mol
LogP3.67
Rot. Bonds1

About 8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine

8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine (PubChem CID 91569496) has the molecular formula C11H11ClN2S and a molecular weight of 238.74 g/mol. Its IUPAC name is 8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine
PubChem CID91569496
Molecular FormulaC11H11ClN2S
Molecular Weight238.74 g/mol
Exact Mass238.03
IUPAC Name8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine
SMILESCc1ccc(Cl)c2c1N(C1CC1)C=NS2
InChIInChI=1S/C11H11ClN2S/c1-7-2-5-9(12)11-10(7)14(6-13-15-11)8-3-4-8/h2,5-6,8H,3-4H2,1H3
InChIKeyBXRULMLKNUYZIE-UHFFFAOYSA-N
XLogP3.67
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine?
The IUPAC name of 8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine (CID 91569496) is 8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine.
What is the SMILES notation for 8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine?
The canonical SMILES for 8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine is Cc1ccc(Cl)c2c1N(C1CC1)C=NS2.
What is the InChIKey of 8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine?
The InChIKey is BXRULMLKNUYZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S/c1-7-2-5-9(12)11-10(7)14(6-13-15-11)8-3-4-8/h2,5-6,8H,3-4H2,1H3.
What are the key properties of 8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine?
8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine has a molecular weight of 238.74 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-cyclopropyl-5-methyl-1,2,4-benzothiadiazine is sourced from PubChem (CID 91569496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).