5-chloro-2-methylsulfanyl-1,3-benzothiazole

C8H6ClNS2 — CID 645746

IUPAC5-chloro-2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C8H6ClNS2/c1-11-8-10-6-4-5(9)2-3-7(6)12-8/h2-4H,1H3
InChIKeyYINRVZUJQJFNES-UHFFFAOYSA-N
MW215.73 g/mol
LogP3.67
Rot. Bonds1

About 5-chloro-2-methylsulfanyl-1,3-benzothiazole

5-chloro-2-methylsulfanyl-1,3-benzothiazole (PubChem CID 645746) has the molecular formula C8H6ClNS2 and a molecular weight of 215.73 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-1,3-benzothiazole
PubChem CID645746
Molecular FormulaC8H6ClNS2
Molecular Weight215.73 g/mol
Exact Mass214.96
IUPAC Name5-chloro-2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C8H6ClNS2/c1-11-8-10-6-4-5(9)2-3-7(6)12-8/h2-4H,1H3
InChIKeyYINRVZUJQJFNES-UHFFFAOYSA-N
XLogP3.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.73
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-methylsulfanyl-1,3-benzothiazole (CID 645746) is 5-chloro-2-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-methylsulfanyl-1,3-benzothiazole is CSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-1,3-benzothiazole?
The InChIKey is YINRVZUJQJFNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS2/c1-11-8-10-6-4-5(9)2-3-7(6)12-8/h2-4H,1H3.
What are the key properties of 5-chloro-2-methylsulfanyl-1,3-benzothiazole?
5-chloro-2-methylsulfanyl-1,3-benzothiazole has a molecular weight of 215.73 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 5-chloro-2-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 645746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).