2-(chloromethyl)-1,3-benzothiazole-4-thiol

C8H6ClNS2 — CID 150787506

IUPAC2-(chloromethyl)-1,3-benzothiazole-4-thiol
SMILESSc1cccc2sc(CCl)nc12
InChIInChI=1S/C8H6ClNS2/c9-4-7-10-8-5(11)2-1-3-6(8)12-7/h1-3,11H,4H2
InChIKeyKDDXSUBTTMTZIE-UHFFFAOYSA-N
MW215.73 g/mol
LogP3.32
Rot. Bonds1

About 2-(chloromethyl)-1,3-benzothiazole-4-thiol

2-(chloromethyl)-1,3-benzothiazole-4-thiol (PubChem CID 150787506) has the molecular formula C8H6ClNS2 and a molecular weight of 215.73 g/mol. Its IUPAC name is 2-(chloromethyl)-1,3-benzothiazole-4-thiol.

Molecular Properties

Compound Name2-(chloromethyl)-1,3-benzothiazole-4-thiol
PubChem CID150787506
Molecular FormulaC8H6ClNS2
Molecular Weight215.73 g/mol
Exact Mass214.96
IUPAC Name2-(chloromethyl)-1,3-benzothiazole-4-thiol
SMILESSc1cccc2sc(CCl)nc12
InChIInChI=1S/C8H6ClNS2/c9-4-7-10-8-5(11)2-1-3-6(8)12-7/h1-3,11H,4H2
InChIKeyKDDXSUBTTMTZIE-UHFFFAOYSA-N
XLogP3.32
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.73
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1,3-benzothiazole-4-thiol?
The IUPAC name of 2-(chloromethyl)-1,3-benzothiazole-4-thiol (CID 150787506) is 2-(chloromethyl)-1,3-benzothiazole-4-thiol.
What is the SMILES notation for 2-(chloromethyl)-1,3-benzothiazole-4-thiol?
The canonical SMILES for 2-(chloromethyl)-1,3-benzothiazole-4-thiol is Sc1cccc2sc(CCl)nc12.
What is the InChIKey of 2-(chloromethyl)-1,3-benzothiazole-4-thiol?
The InChIKey is KDDXSUBTTMTZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS2/c9-4-7-10-8-5(11)2-1-3-6(8)12-7/h1-3,11H,4H2.
What are the key properties of 2-(chloromethyl)-1,3-benzothiazole-4-thiol?
2-(chloromethyl)-1,3-benzothiazole-4-thiol has a molecular weight of 215.73 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,3-benzothiazole-4-thiol is sourced from PubChem (CID 150787506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).