7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole

C8H8FNS — CID 170767517

IUPAC7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole
SMILESCC1C=CC(F)=C2SC=NC21
InChIInChI=1S/C8H8FNS/c1-5-2-3-6(9)8-7(5)10-4-11-8/h2-5,7H,1H3
InChIKeyAVFHJVKCEAGVGN-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.52
Rot. Bonds

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

7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole (PubChem CID 170767517) has the molecular formula C8H8FNS and a molecular weight of 169.22 g/mol. Its IUPAC name is 7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole
PubChem CID170767517
Molecular FormulaC8H8FNS
Molecular Weight169.22 g/mol
Exact Mass169.04
IUPAC Name7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole
SMILESCC1C=CC(F)=C2SC=NC21
InChIInChI=1S/C8H8FNS/c1-5-2-3-6(9)8-7(5)10-4-11-8/h2-5,7H,1H3
InChIKeyAVFHJVKCEAGVGN-UHFFFAOYSA-N
XLogP2.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3aH-cyclopenta[g][1,3]benzothiazole
CID 53653157
5-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 57790257
2-(2-Methylpropyl)-3a,7a-dihydro-1,3-benzothiazole
CID 58592540
5-Tert-butyl-3a,7a-dihydro-1,3-benzothiazole
CID 59199718
6-Propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
CID 59529715
6-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 68074517
6,7a-dimethyl-3aH-1,3-benzothiazole
CID 89075789
5,6-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495209
4,6-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495234
4,5-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495238
6-Tert-butyl-3a,7a-dihydro-1,3-benzothiazole
CID 89831943
6-Ethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89834120

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole?
The IUPAC name of 7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole (CID 170767517) is 7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole.
What is the SMILES notation for 7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole?
The canonical SMILES for 7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole is CC1C=CC(F)=C2SC=NC21.
What is the InChIKey of 7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole?
The InChIKey is AVFHJVKCEAGVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNS/c1-5-2-3-6(9)8-7(5)10-4-11-8/h2-5,7H,1H3.
What are the key properties of 7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole?
7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole has a molecular weight of 169.22 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole is sourced from PubChem (CID 170767517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).