3,6-dichloro-1,2-benzothiazole

C7H3Cl2NS — CID 10560097

IUPAC3,6-dichloro-1,2-benzothiazole
SMILESClc1ccc2c(Cl)nsc2c1
InChIInChI=1S/C7H3Cl2NS/c8-4-1-2-5-6(3-4)11-10-7(5)9/h1-3H
InChIKeyNEYRYYMMDZQOFG-UHFFFAOYSA-N
MW204.08 g/mol
LogP3.60
Rot. Bonds

About 3,6-dichloro-1,2-benzothiazole

3,6-dichloro-1,2-benzothiazole (PubChem CID 10560097) has the molecular formula C7H3Cl2NS and a molecular weight of 204.08 g/mol. Its IUPAC name is 3,6-dichloro-1,2-benzothiazole.

Molecular Properties

Compound Name3,6-dichloro-1,2-benzothiazole
PubChem CID10560097
Molecular FormulaC7H3Cl2NS
Molecular Weight204.08 g/mol
Exact Mass202.94
IUPAC Name3,6-dichloro-1,2-benzothiazole
SMILESClc1ccc2c(Cl)nsc2c1
InChIInChI=1S/C7H3Cl2NS/c8-4-1-2-5-6(3-4)11-10-7(5)9/h1-3H
InChIKeyNEYRYYMMDZQOFG-UHFFFAOYSA-N
XLogP3.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-1,2-benzothiazole?
The IUPAC name of 3,6-dichloro-1,2-benzothiazole (CID 10560097) is 3,6-dichloro-1,2-benzothiazole.
What is the SMILES notation for 3,6-dichloro-1,2-benzothiazole?
The canonical SMILES for 3,6-dichloro-1,2-benzothiazole is Clc1ccc2c(Cl)nsc2c1.
What is the InChIKey of 3,6-dichloro-1,2-benzothiazole?
The InChIKey is NEYRYYMMDZQOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NS/c8-4-1-2-5-6(3-4)11-10-7(5)9/h1-3H.
What are the key properties of 3,6-dichloro-1,2-benzothiazole?
3,6-dichloro-1,2-benzothiazole has a molecular weight of 204.08 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-1,2-benzothiazole is sourced from PubChem (CID 10560097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).