(4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine

C11H12F3NS — CID 126754375

IUPAC(4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine
SMILESC[C@@H]1CNSc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C11H12F3NS/c1-7-4-8-2-3-9(11(12,13)14)5-10(8)16-15-6-7/h2-3,5,7,15H,4,6H2,1H3/t7-/m0/s1
InChIKeyVNEKVHLXOLJXKC-ZETCQYMHSA-N
MW247.28 g/mol
LogP3.49
Rot. Bonds

About (4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine

(4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine (PubChem CID 126754375) has the molecular formula C11H12F3NS and a molecular weight of 247.28 g/mol. Its IUPAC name is (4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine.

Molecular Properties

Compound Name(4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine
PubChem CID126754375
Molecular FormulaC11H12F3NS
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name(4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine
SMILESC[C@@H]1CNSc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C11H12F3NS/c1-7-4-8-2-3-9(11(12,13)14)5-10(8)16-15-6-7/h2-3,5,7,15H,4,6H2,1H3/t7-/m0/s1
InChIKeyVNEKVHLXOLJXKC-ZETCQYMHSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine?
The IUPAC name of (4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine (CID 126754375) is (4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine.
What is the SMILES notation for (4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine?
The canonical SMILES for (4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine is C[C@@H]1CNSc2cc(C(F)(F)F)ccc2C1.
What is the InChIKey of (4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine?
The InChIKey is VNEKVHLXOLJXKC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12F3NS/c1-7-4-8-2-3-9(11(12,13)14)5-10(8)16-15-6-7/h2-3,5,7,15H,4,6H2,1H3/t7-/m0/s1.
What are the key properties of (4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine?
(4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine has a molecular weight of 247.28 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine is sourced from PubChem (CID 126754375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).