2-chloro-4-methylsulfanyl-1,3-benzothiazole

C8H6ClNS2 — CID 70371093

IUPAC2-chloro-4-methylsulfanyl-1,3-benzothiazole
SMILESCSc1cccc2sc(Cl)nc12
InChIInChI=1S/C8H6ClNS2/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3
InChIKeyDANGKSLAMORMIE-UHFFFAOYSA-N
MW215.73 g/mol
LogP3.67
Rot. Bonds1

About 2-chloro-4-methylsulfanyl-1,3-benzothiazole

2-chloro-4-methylsulfanyl-1,3-benzothiazole (PubChem CID 70371093) has the molecular formula C8H6ClNS2 and a molecular weight of 215.73 g/mol. Its IUPAC name is 2-chloro-4-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-chloro-4-methylsulfanyl-1,3-benzothiazole
PubChem CID70371093
Molecular FormulaC8H6ClNS2
Molecular Weight215.73 g/mol
Exact Mass214.96
IUPAC Name2-chloro-4-methylsulfanyl-1,3-benzothiazole
SMILESCSc1cccc2sc(Cl)nc12
InChIInChI=1S/C8H6ClNS2/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3
InChIKeyDANGKSLAMORMIE-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 2-chloro-4-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of 2-chloro-4-methylsulfanyl-1,3-benzothiazole (CID 70371093) is 2-chloro-4-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-chloro-4-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-chloro-4-methylsulfanyl-1,3-benzothiazole is CSc1cccc2sc(Cl)nc12.
What is the InChIKey of 2-chloro-4-methylsulfanyl-1,3-benzothiazole?
The InChIKey is DANGKSLAMORMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS2/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3.
What are the key properties of 2-chloro-4-methylsulfanyl-1,3-benzothiazole?
2-chloro-4-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 2-chloro-4-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 70371093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).