2,1-benzothiazole 2-oxide

C7H5NOS — CID 57081434

IUPAC2,1-benzothiazole 2-oxide
SMILESO=S1C=c2ccccc2=N1
InChIInChI=1S/C7H5NOS/c9-10-5-6-3-1-2-4-7(6)8-10/h1-5H
InChIKeyKSBAQFCCWWZQQJ-UHFFFAOYSA-N
MW151.19 g/mol
LogP-0.28
Rot. Bonds

About 2,1-benzothiazole 2-oxide

2,1-benzothiazole 2-oxide (PubChem CID 57081434) has the molecular formula C7H5NOS and a molecular weight of 151.19 g/mol. Its IUPAC name is 2,1-benzothiazole 2-oxide.

Molecular Properties

Compound Name2,1-benzothiazole 2-oxide
PubChem CID57081434
Molecular FormulaC7H5NOS
Molecular Weight151.19 g/mol
Exact Mass151.01
IUPAC Name2,1-benzothiazole 2-oxide
SMILESO=S1C=c2ccccc2=N1
InChIInChI=1S/C7H5NOS/c9-10-5-6-3-1-2-4-7(6)8-10/h1-5H
InChIKeyKSBAQFCCWWZQQJ-UHFFFAOYSA-N
XLogP-0.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,1-benzothiazole 2-oxide?
The IUPAC name of 2,1-benzothiazole 2-oxide (CID 57081434) is 2,1-benzothiazole 2-oxide.
What is the SMILES notation for 2,1-benzothiazole 2-oxide?
The canonical SMILES for 2,1-benzothiazole 2-oxide is O=S1C=c2ccccc2=N1.
What is the InChIKey of 2,1-benzothiazole 2-oxide?
The InChIKey is KSBAQFCCWWZQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS/c9-10-5-6-3-1-2-4-7(6)8-10/h1-5H.
What are the key properties of 2,1-benzothiazole 2-oxide?
2,1-benzothiazole 2-oxide has a molecular weight of 151.19 g/mol, XLogP of -0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzothiazole 2-oxide is sourced from PubChem (CID 57081434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).