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

C8H9NOS — CID 142822965

IUPAC1-methyl-3H-2,1-benzothiazole 2-oxide
SMILESCN1c2ccccc2CS1=O
InChIInChI=1S/C8H9NOS/c1-9-8-5-3-2-4-7(8)6-11(9)10/h2-5H,6H2,1H3
InChIKeyFYCYDOHRRYXTAE-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.30
Rot. Bonds

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

1-methyl-3H-2,1-benzothiazole 2-oxide (PubChem CID 142822965) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-methyl-3H-2,1-benzothiazole 2-oxide.

Molecular Properties

Compound Name1-methyl-3H-2,1-benzothiazole 2-oxide
PubChem CID142822965
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name1-methyl-3H-2,1-benzothiazole 2-oxide
SMILESCN1c2ccccc2CS1=O
InChIInChI=1S/C8H9NOS/c1-9-8-5-3-2-4-7(8)6-11(9)10/h2-5H,6H2,1H3
InChIKeyFYCYDOHRRYXTAE-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3H-2,1-benzothiazole 2-oxide?
The IUPAC name of 1-methyl-3H-2,1-benzothiazole 2-oxide (CID 142822965) is 1-methyl-3H-2,1-benzothiazole 2-oxide.
What is the SMILES notation for 1-methyl-3H-2,1-benzothiazole 2-oxide?
The canonical SMILES for 1-methyl-3H-2,1-benzothiazole 2-oxide is CN1c2ccccc2CS1=O.
What is the InChIKey of 1-methyl-3H-2,1-benzothiazole 2-oxide?
The InChIKey is FYCYDOHRRYXTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-9-8-5-3-2-4-7(8)6-11(9)10/h2-5H,6H2,1H3.
What are the key properties of 1-methyl-3H-2,1-benzothiazole 2-oxide?
1-methyl-3H-2,1-benzothiazole 2-oxide has a molecular weight of 167.23 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3H-2,1-benzothiazole 2-oxide is sourced from PubChem (CID 142822965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).