2-methylsulfanyl-1,3-benzothiazole

C8H7NS2 — CID 11989

IUPAC2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2ccccc2s1
InChIInChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
InChIKeyUTBVIMLZIRIFFR-UHFFFAOYSA-N
MW181.28 g/mol
LogP3.02
Rot. Bonds1

About 2-methylsulfanyl-1,3-benzothiazole

2-methylsulfanyl-1,3-benzothiazole (PubChem CID 11989) has the molecular formula C8H7NS2 and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-methylsulfanyl-1,3-benzothiazole
PubChem CID11989
Molecular FormulaC8H7NS2
Molecular Weight181.28 g/mol
Exact Mass181.00
IUPAC Name2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2ccccc2s1
InChIInChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
InChIKeyUTBVIMLZIRIFFR-UHFFFAOYSA-N
XLogP3.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of 2-methylsulfanyl-1,3-benzothiazole (CID 11989) is 2-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-methylsulfanyl-1,3-benzothiazole is CSc1nc2ccccc2s1.
What is the InChIKey of 2-methylsulfanyl-1,3-benzothiazole?
The InChIKey is UTBVIMLZIRIFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3.
What are the key properties of 2-methylsulfanyl-1,3-benzothiazole?
2-methylsulfanyl-1,3-benzothiazole has a molecular weight of 181.28 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 11989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).