5-(chloromethyl)-1,2-benzothiazole

C8H6ClNS — CID 121231926

IUPAC5-(chloromethyl)-1,2-benzothiazole
SMILESClCc1ccc2sncc2c1
InChIInChI=1S/C8H6ClNS/c9-4-6-1-2-8-7(3-6)5-10-11-8/h1-3,5H,4H2
InChIKeyYCGAZUBQELUPQN-UHFFFAOYSA-N
MW183.66 g/mol
LogP3.04
Rot. Bonds1

About 5-(chloromethyl)-1,2-benzothiazole

5-(chloromethyl)-1,2-benzothiazole (PubChem CID 121231926) has the molecular formula C8H6ClNS and a molecular weight of 183.66 g/mol. Its IUPAC name is 5-(chloromethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,2-benzothiazole
PubChem CID121231926
Molecular FormulaC8H6ClNS
Molecular Weight183.66 g/mol
Exact Mass182.99
IUPAC Name5-(chloromethyl)-1,2-benzothiazole
SMILESClCc1ccc2sncc2c1
InChIInChI=1S/C8H6ClNS/c9-4-6-1-2-8-7(3-6)5-10-11-8/h1-3,5H,4H2
InChIKeyYCGAZUBQELUPQN-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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Related Compounds

2-(1,2-benzothiazol-5-yl)ethanamine
CID 82599946
2,7-bis(chloromethyl)acridine
CID 132525566
6-ethyl-1,2-benzothiazole;propane
CID 142320291
5-(chloromethyl)-1H-indazole;hydrochloride
CID 72710304
5-(chloromethyl)-2-methyl-1,3-benzothiazole
CID 2315866
2,7-bis(chloromethyl)phenanthrene
CID 139627451
N-(1,2-benzothiazol-5-yl)-2-pyridin-4-ylacetamide
CID 99830867
N-(1,2-benzothiazol-5-ylmethylidene)hydroxylamine
CID 131845316
N-butyl-1,2-benzothiazol-5-amine
CID 130678967
2-[4-(1,2-benzothiazol-5-ylsulfamoyl)phenyl]acetic acid
CID 166219737
5-(1,2-benzothiazol-5-yl)-1H-pyrazol-3-amine
CID 117308135
3-(1,2-benzothiazol-6-yl)-2-methylpropan-1-amine
CID 83883007

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,2-benzothiazole?
The IUPAC name of 5-(chloromethyl)-1,2-benzothiazole (CID 121231926) is 5-(chloromethyl)-1,2-benzothiazole.
What is the SMILES notation for 5-(chloromethyl)-1,2-benzothiazole?
The canonical SMILES for 5-(chloromethyl)-1,2-benzothiazole is ClCc1ccc2sncc2c1.
What is the InChIKey of 5-(chloromethyl)-1,2-benzothiazole?
The InChIKey is YCGAZUBQELUPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS/c9-4-6-1-2-8-7(3-6)5-10-11-8/h1-3,5H,4H2.
What are the key properties of 5-(chloromethyl)-1,2-benzothiazole?
5-(chloromethyl)-1,2-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 5-(chloromethyl)-1,2-benzothiazole is sourced from PubChem (CID 121231926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).