2,1-benzothiazol-3-ylmethanol

C8H7NOS — CID 83678766

IUPAC2,1-benzothiazol-3-ylmethanol
SMILESOCc1snc2ccccc12
InChIInChI=1S/C8H7NOS/c10-5-8-6-3-1-2-4-7(6)9-11-8/h1-4,10H,5H2
InChIKeyXUPMOUZRRBTOBY-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.79
Rot. Bonds1

About 2,1-benzothiazol-3-ylmethanol

2,1-benzothiazol-3-ylmethanol (PubChem CID 83678766) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 2,1-benzothiazol-3-ylmethanol.

Molecular Properties

Compound Name2,1-benzothiazol-3-ylmethanol
PubChem CID83678766
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name2,1-benzothiazol-3-ylmethanol
SMILESOCc1snc2ccccc12
InChIInChI=1S/C8H7NOS/c10-5-8-6-3-1-2-4-7(6)9-11-8/h1-4,10H,5H2
InChIKeyXUPMOUZRRBTOBY-UHFFFAOYSA-N
XLogP1.79
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,1-benzothiazol-3-ylmethanol?
The IUPAC name of 2,1-benzothiazol-3-ylmethanol (CID 83678766) is 2,1-benzothiazol-3-ylmethanol.
What is the SMILES notation for 2,1-benzothiazol-3-ylmethanol?
The canonical SMILES for 2,1-benzothiazol-3-ylmethanol is OCc1snc2ccccc12.
What is the InChIKey of 2,1-benzothiazol-3-ylmethanol?
The InChIKey is XUPMOUZRRBTOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c10-5-8-6-3-1-2-4-7(6)9-11-8/h1-4,10H,5H2.
What are the key properties of 2,1-benzothiazol-3-ylmethanol?
2,1-benzothiazol-3-ylmethanol has a molecular weight of 165.22 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzothiazol-3-ylmethanol is sourced from PubChem (CID 83678766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).