6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole

C8H7BrFNS — CID 166173852

IUPAC6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC1=NC2C(F)=CC(Br)=CC2S1
InChIInChI=1S/C8H7BrFNS/c1-4-11-8-6(10)2-5(9)3-7(8)12-4/h2-3,7-8H,1H3
InChIKeyOLCLDHFVLUVBSD-UHFFFAOYSA-N
MW248.12 g/mol
LogP3.03
Rot. Bonds

About 6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole

6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 166173852) has the molecular formula C8H7BrFNS and a molecular weight of 248.12 g/mol. Its IUPAC name is 6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID166173852
Molecular FormulaC8H7BrFNS
Molecular Weight248.12 g/mol
Exact Mass246.95
IUPAC Name6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC1=NC2C(F)=CC(Br)=CC2S1
InChIInChI=1S/C8H7BrFNS/c1-4-11-8-6(10)2-5(9)3-7(8)12-4/h2-3,7-8H,1H3
InChIKeyOLCLDHFVLUVBSD-UHFFFAOYSA-N
XLogP3.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole (CID 166173852) is 6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole is CC1=NC2C(F)=CC(Br)=CC2S1.
What is the InChIKey of 6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is OLCLDHFVLUVBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNS/c1-4-11-8-6(10)2-5(9)3-7(8)12-4/h2-3,7-8H,1H3.
What are the key properties of 6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole?
6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 248.12 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 166173852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).