5-fluoro-3,6-dimethyl-1,2-benzothiazole

C9H8FNS — CID 58376716

IUPAC5-fluoro-3,6-dimethyl-1,2-benzothiazole
SMILESCc1cc2snc(C)c2cc1F
InChIInChI=1S/C9H8FNS/c1-5-3-9-7(4-8(5)10)6(2)11-12-9/h3-4H,1-2H3
InChIKeyDJAQCZARQQBNIW-UHFFFAOYSA-N
MW181.23 g/mol
LogP3.05
Rot. Bonds

About 5-fluoro-3,6-dimethyl-1,2-benzothiazole

5-fluoro-3,6-dimethyl-1,2-benzothiazole (PubChem CID 58376716) has the molecular formula C9H8FNS and a molecular weight of 181.23 g/mol. Its IUPAC name is 5-fluoro-3,6-dimethyl-1,2-benzothiazole.

Molecular Properties

Compound Name5-fluoro-3,6-dimethyl-1,2-benzothiazole
PubChem CID58376716
Molecular FormulaC9H8FNS
Molecular Weight181.23 g/mol
Exact Mass181.04
IUPAC Name5-fluoro-3,6-dimethyl-1,2-benzothiazole
SMILESCc1cc2snc(C)c2cc1F
InChIInChI=1S/C9H8FNS/c1-5-3-9-7(4-8(5)10)6(2)11-12-9/h3-4H,1-2H3
InChIKeyDJAQCZARQQBNIW-UHFFFAOYSA-N
XLogP3.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,6-dimethyl-1,2-benzothiazole?
The IUPAC name of 5-fluoro-3,6-dimethyl-1,2-benzothiazole (CID 58376716) is 5-fluoro-3,6-dimethyl-1,2-benzothiazole.
What is the SMILES notation for 5-fluoro-3,6-dimethyl-1,2-benzothiazole?
The canonical SMILES for 5-fluoro-3,6-dimethyl-1,2-benzothiazole is Cc1cc2snc(C)c2cc1F.
What is the InChIKey of 5-fluoro-3,6-dimethyl-1,2-benzothiazole?
The InChIKey is DJAQCZARQQBNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNS/c1-5-3-9-7(4-8(5)10)6(2)11-12-9/h3-4H,1-2H3.
What are the key properties of 5-fluoro-3,6-dimethyl-1,2-benzothiazole?
5-fluoro-3,6-dimethyl-1,2-benzothiazole has a molecular weight of 181.23 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,6-dimethyl-1,2-benzothiazole is sourced from PubChem (CID 58376716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).