6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine

C12H14F3NS — CID 12850682

IUPAC6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine
SMILESCC1SCCCNc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H14F3NS/c1-8-10-7-9(12(13,14)15)3-4-11(10)16-5-2-6-17-8/h3-4,7-8,16H,2,5-6H2,1H3
InChIKeyXYDZPAMHTFCSGL-UHFFFAOYSA-N
MW261.31 g/mol
LogP4.32
Rot. Bonds

About 6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine

6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine (PubChem CID 12850682) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is 6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine.

Molecular Properties

Compound Name6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine
PubChem CID12850682
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine
SMILESCC1SCCCNc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H14F3NS/c1-8-10-7-9(12(13,14)15)3-4-11(10)16-5-2-6-17-8/h3-4,7-8,16H,2,5-6H2,1H3
InChIKeyXYDZPAMHTFCSGL-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine?
The IUPAC name of 6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine (CID 12850682) is 6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine.
What is the SMILES notation for 6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine?
The canonical SMILES for 6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine is CC1SCCCNc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine?
The InChIKey is XYDZPAMHTFCSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c1-8-10-7-9(12(13,14)15)3-4-11(10)16-5-2-6-17-8/h3-4,7-8,16H,2,5-6H2,1H3.
What are the key properties of 6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine?
6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine has a molecular weight of 261.31 g/mol, XLogP of 4.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-(trifluoromethyl)-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine is sourced from PubChem (CID 12850682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).