7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium

C13H15FNS+ — CID 134857405

IUPAC7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium
SMILESFC12CCCCC1[NH+]=C(c1ccccc1)S2
InChIInChI=1S/C13H14FNS/c14-13-9-5-4-8-11(13)15-12(16-13)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2/p+1
InChIKeyIIPQQHLSKFYILO-UHFFFAOYSA-O
MW236.33 g/mol
LogP1.87
Rot. Bonds1

About 7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium

7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium (PubChem CID 134857405) has the molecular formula C13H15FNS+ and a molecular weight of 236.33 g/mol. Its IUPAC name is 7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium
PubChem CID134857405
Molecular FormulaC13H15FNS+
Molecular Weight236.33 g/mol
Exact Mass236.09
IUPAC Name7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium
SMILESFC12CCCCC1[NH+]=C(c1ccccc1)S2
InChIInChI=1S/C13H14FNS/c14-13-9-5-4-8-11(13)15-12(16-13)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2/p+1
InChIKeyIIPQQHLSKFYILO-UHFFFAOYSA-O
XLogP1.87
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium?
The IUPAC name of 7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium (CID 134857405) is 7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium.
What is the SMILES notation for 7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium?
The canonical SMILES for 7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium is FC12CCCCC1[NH+]=C(c1ccccc1)S2.
What is the InChIKey of 7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium?
The InChIKey is IIPQQHLSKFYILO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14FNS/c14-13-9-5-4-8-11(13)15-12(16-13)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2/p+1.
What are the key properties of 7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium?
7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium has a molecular weight of 236.33 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium is sourced from PubChem (CID 134857405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).