8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine

C11H14FNS — CID 12850671

IUPAC8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine
SMILESCC1SCCCNc2ccc(F)cc21
InChIInChI=1S/C11H14FNS/c1-8-10-7-9(12)3-4-11(10)13-5-2-6-14-8/h3-4,7-8,13H,2,5-6H2,1H3
InChIKeyPXOCYIUKBVKVQJ-UHFFFAOYSA-N
MW211.30 g/mol
LogP3.44
Rot. Bonds

About 8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine

8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine (PubChem CID 12850671) has the molecular formula C11H14FNS and a molecular weight of 211.30 g/mol. Its IUPAC name is 8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine.

Molecular Properties

Compound Name8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine
PubChem CID12850671
Molecular FormulaC11H14FNS
Molecular Weight211.30 g/mol
Exact Mass211.08
IUPAC Name8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine
SMILESCC1SCCCNc2ccc(F)cc21
InChIInChI=1S/C11H14FNS/c1-8-10-7-9(12)3-4-11(10)13-5-2-6-14-8/h3-4,7-8,13H,2,5-6H2,1H3
InChIKeyPXOCYIUKBVKVQJ-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine?
The IUPAC name of 8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine (CID 12850671) is 8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine.
What is the SMILES notation for 8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine?
The canonical SMILES for 8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine is CC1SCCCNc2ccc(F)cc21.
What is the InChIKey of 8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine?
The InChIKey is PXOCYIUKBVKVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNS/c1-8-10-7-9(12)3-4-11(10)13-5-2-6-14-8/h3-4,7-8,13H,2,5-6H2,1H3.
What are the key properties of 8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine?
8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine has a molecular weight of 211.30 g/mol, XLogP of 3.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine is sourced from PubChem (CID 12850671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).