3-(fluoromethyl)-1,2-benzothiazol-7-ol

C8H6FNOS — CID 84658974

IUPAC3-(fluoromethyl)-1,2-benzothiazol-7-ol
SMILESOc1cccc2c(CF)nsc12
InChIInChI=1S/C8H6FNOS/c9-4-6-5-2-1-3-7(11)8(5)12-10-6/h1-3,11H,4H2
InChIKeyZCGKIAFNTIBMSG-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.47
Rot. Bonds1

About 3-(fluoromethyl)-1,2-benzothiazol-7-ol

3-(fluoromethyl)-1,2-benzothiazol-7-ol (PubChem CID 84658974) has the molecular formula C8H6FNOS and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(fluoromethyl)-1,2-benzothiazol-7-ol.

Molecular Properties

Compound Name3-(fluoromethyl)-1,2-benzothiazol-7-ol
PubChem CID84658974
Molecular FormulaC8H6FNOS
Molecular Weight183.21 g/mol
Exact Mass183.02
IUPAC Name3-(fluoromethyl)-1,2-benzothiazol-7-ol
SMILESOc1cccc2c(CF)nsc12
InChIInChI=1S/C8H6FNOS/c9-4-6-5-2-1-3-7(11)8(5)12-10-6/h1-3,11H,4H2
InChIKeyZCGKIAFNTIBMSG-UHFFFAOYSA-N
XLogP2.47
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1,2-benzothiazol-7-ol?
The IUPAC name of 3-(fluoromethyl)-1,2-benzothiazol-7-ol (CID 84658974) is 3-(fluoromethyl)-1,2-benzothiazol-7-ol.
What is the SMILES notation for 3-(fluoromethyl)-1,2-benzothiazol-7-ol?
The canonical SMILES for 3-(fluoromethyl)-1,2-benzothiazol-7-ol is Oc1cccc2c(CF)nsc12.
What is the InChIKey of 3-(fluoromethyl)-1,2-benzothiazol-7-ol?
The InChIKey is ZCGKIAFNTIBMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNOS/c9-4-6-5-2-1-3-7(11)8(5)12-10-6/h1-3,11H,4H2.
What are the key properties of 3-(fluoromethyl)-1,2-benzothiazol-7-ol?
3-(fluoromethyl)-1,2-benzothiazol-7-ol has a molecular weight of 183.21 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1,2-benzothiazol-7-ol is sourced from PubChem (CID 84658974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).