1,3-benzothiazol-4-ylmethanol

C8H7NOS — CID 84652179

IUPAC1,3-benzothiazol-4-ylmethanol
SMILESOCc1cccc2scnc12
InChIInChI=1S/C8H7NOS/c10-4-6-2-1-3-7-8(6)9-5-11-7/h1-3,5,10H,4H2
InChIKeyNIJJWDNYXDGRLH-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.79
Rot. Bonds1

About 1,3-benzothiazol-4-ylmethanol

1,3-benzothiazol-4-ylmethanol (PubChem CID 84652179) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 1,3-benzothiazol-4-ylmethanol.

Molecular Properties

Compound Name1,3-benzothiazol-4-ylmethanol
PubChem CID84652179
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name1,3-benzothiazol-4-ylmethanol
SMILESOCc1cccc2scnc12
InChIInChI=1S/C8H7NOS/c10-4-6-2-1-3-7-8(6)9-5-11-7/h1-3,5,10H,4H2
InChIKeyNIJJWDNYXDGRLH-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 1,3-benzothiazol-4-ylmethanol?
The IUPAC name of 1,3-benzothiazol-4-ylmethanol (CID 84652179) is 1,3-benzothiazol-4-ylmethanol.
What is the SMILES notation for 1,3-benzothiazol-4-ylmethanol?
The canonical SMILES for 1,3-benzothiazol-4-ylmethanol is OCc1cccc2scnc12.
What is the InChIKey of 1,3-benzothiazol-4-ylmethanol?
The InChIKey is NIJJWDNYXDGRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c10-4-6-2-1-3-7-8(6)9-5-11-7/h1-3,5,10H,4H2.
What are the key properties of 1,3-benzothiazol-4-ylmethanol?
1,3-benzothiazol-4-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 1,3-benzothiazol-4-ylmethanol is sourced from PubChem (CID 84652179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).