1-sulfinyl-1,3-benzothiazole

C7H5NOS2 — CID 20524673

IUPAC1-sulfinyl-1,3-benzothiazole
SMILESO=S=S1C=Nc2ccccc21
InChIInChI=1S/C7H5NOS2/c9-10-11-5-8-6-3-1-2-4-7(6)11/h1-5H
InChIKeyXHUKEVQWUVSRDA-UHFFFAOYSA-N
MW183.26 g/mol
LogP1.47
Rot. Bonds

About 1-sulfinyl-1,3-benzothiazole

1-sulfinyl-1,3-benzothiazole (PubChem CID 20524673) has the molecular formula C7H5NOS2 and a molecular weight of 183.26 g/mol. Its IUPAC name is 1-sulfinyl-1,3-benzothiazole.

Molecular Properties

Compound Name1-sulfinyl-1,3-benzothiazole
PubChem CID20524673
Molecular FormulaC7H5NOS2
Molecular Weight183.26 g/mol
Exact Mass182.98
IUPAC Name1-sulfinyl-1,3-benzothiazole
SMILESO=S=S1C=Nc2ccccc21
InChIInChI=1S/C7H5NOS2/c9-10-11-5-8-6-3-1-2-4-7(6)11/h1-5H
InChIKeyXHUKEVQWUVSRDA-UHFFFAOYSA-N
XLogP1.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-sulfinyl-1,3-benzothiazole?
The IUPAC name of 1-sulfinyl-1,3-benzothiazole (CID 20524673) is 1-sulfinyl-1,3-benzothiazole.
What is the SMILES notation for 1-sulfinyl-1,3-benzothiazole?
The canonical SMILES for 1-sulfinyl-1,3-benzothiazole is O=S=S1C=Nc2ccccc21.
What is the InChIKey of 1-sulfinyl-1,3-benzothiazole?
The InChIKey is XHUKEVQWUVSRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS2/c9-10-11-5-8-6-3-1-2-4-7(6)11/h1-5H.
What are the key properties of 1-sulfinyl-1,3-benzothiazole?
1-sulfinyl-1,3-benzothiazole has a molecular weight of 183.26 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfinyl-1,3-benzothiazole is sourced from PubChem (CID 20524673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).