2-methyl-3H-1,2-benzothiazole 1-oxide

C8H9NOS — CID 67082890

IUPAC2-methyl-3H-1,2-benzothiazole 1-oxide
SMILESCN1Cc2ccccc2S1=O
InChIInChI=1S/C8H9NOS/c1-9-6-7-4-2-3-5-8(7)11(9)10/h2-5H,6H2,1H3
InChIKeyOKPNGJYDFAMSHL-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.15
Rot. Bonds

About 2-methyl-3H-1,2-benzothiazole 1-oxide

2-methyl-3H-1,2-benzothiazole 1-oxide (PubChem CID 67082890) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-methyl-3H-1,2-benzothiazole 1-oxide.

Molecular Properties

Compound Name2-methyl-3H-1,2-benzothiazole 1-oxide
PubChem CID67082890
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name2-methyl-3H-1,2-benzothiazole 1-oxide
SMILESCN1Cc2ccccc2S1=O
InChIInChI=1S/C8H9NOS/c1-9-6-7-4-2-3-5-8(7)11(9)10/h2-5H,6H2,1H3
InChIKeyOKPNGJYDFAMSHL-UHFFFAOYSA-N
XLogP1.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3H-1,2-benzothiazole 1-oxide?
The IUPAC name of 2-methyl-3H-1,2-benzothiazole 1-oxide (CID 67082890) is 2-methyl-3H-1,2-benzothiazole 1-oxide.
What is the SMILES notation for 2-methyl-3H-1,2-benzothiazole 1-oxide?
The canonical SMILES for 2-methyl-3H-1,2-benzothiazole 1-oxide is CN1Cc2ccccc2S1=O.
What is the InChIKey of 2-methyl-3H-1,2-benzothiazole 1-oxide?
The InChIKey is OKPNGJYDFAMSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-9-6-7-4-2-3-5-8(7)11(9)10/h2-5H,6H2,1H3.
What are the key properties of 2-methyl-3H-1,2-benzothiazole 1-oxide?
2-methyl-3H-1,2-benzothiazole 1-oxide has a molecular weight of 167.23 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3H-1,2-benzothiazole 1-oxide is sourced from PubChem (CID 67082890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).