7-(chloromethyl)-1,3-benzothiazole

C8H6ClNS — CID 14096730

IUPAC7-(chloromethyl)-1,3-benzothiazole
SMILESClCc1cccc2ncsc12
InChIInChI=1S/C8H6ClNS/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3,5H,4H2
InChIKeyYSITWZBUYWTUNM-UHFFFAOYSA-N
MW183.66 g/mol
LogP3.04
Rot. Bonds1

About 7-(chloromethyl)-1,3-benzothiazole

7-(chloromethyl)-1,3-benzothiazole (PubChem CID 14096730) has the molecular formula C8H6ClNS and a molecular weight of 183.66 g/mol. Its IUPAC name is 7-(chloromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-(chloromethyl)-1,3-benzothiazole
PubChem CID14096730
Molecular FormulaC8H6ClNS
Molecular Weight183.66 g/mol
Exact Mass182.99
IUPAC Name7-(chloromethyl)-1,3-benzothiazole
SMILESClCc1cccc2ncsc12
InChIInChI=1S/C8H6ClNS/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3,5H,4H2
InChIKeyYSITWZBUYWTUNM-UHFFFAOYSA-N
XLogP3.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.66
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-1,3-benzothiazole?
The IUPAC name of 7-(chloromethyl)-1,3-benzothiazole (CID 14096730) is 7-(chloromethyl)-1,3-benzothiazole.
What is the SMILES notation for 7-(chloromethyl)-1,3-benzothiazole?
The canonical SMILES for 7-(chloromethyl)-1,3-benzothiazole is ClCc1cccc2ncsc12.
What is the InChIKey of 7-(chloromethyl)-1,3-benzothiazole?
The InChIKey is YSITWZBUYWTUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3,5H,4H2.
What are the key properties of 7-(chloromethyl)-1,3-benzothiazole?
7-(chloromethyl)-1,3-benzothiazole has a molecular weight of 183.66 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-1,3-benzothiazole is sourced from PubChem (CID 14096730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).