6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole

C9H8FNOS2 — CID 175121247

IUPAC6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole
SMILESCOc1cc(F)cc2sc(SC)nc12
InChIInChI=1S/C9H8FNOS2/c1-12-6-3-5(10)4-7-8(6)11-9(13-2)14-7/h3-4H,1-2H3
InChIKeyFUIJKQFLXLSXKV-UHFFFAOYSA-N
MW229.30 g/mol
LogP3.17
Rot. Bonds2

About 6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole

6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole (PubChem CID 175121247) has the molecular formula C9H8FNOS2 and a molecular weight of 229.30 g/mol. Its IUPAC name is 6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole
PubChem CID175121247
Molecular FormulaC9H8FNOS2
Molecular Weight229.30 g/mol
Exact Mass229.00
IUPAC Name6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole
SMILESCOc1cc(F)cc2sc(SC)nc12
InChIInChI=1S/C9H8FNOS2/c1-12-6-3-5(10)4-7-8(6)11-9(13-2)14-7/h3-4H,1-2H3
InChIKeyFUIJKQFLXLSXKV-UHFFFAOYSA-N
XLogP3.17
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of 6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole (CID 175121247) is 6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole is COc1cc(F)cc2sc(SC)nc12.
What is the InChIKey of 6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole?
The InChIKey is FUIJKQFLXLSXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNOS2/c1-12-6-3-5(10)4-7-8(6)11-9(13-2)14-7/h3-4H,1-2H3.
What are the key properties of 6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole?
6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole has a molecular weight of 229.30 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methoxy-2-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 175121247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).