tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate

C15H16F3NO2S — CID 22620741

IUPACtert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCSc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H16F3NO2S/c1-14(2,3)21-13(20)19-7-4-8-22-12-9-10(15(16,17)18)5-6-11(12)19/h4-7,9H,8H2,1-3H3
InChIKeyJSPJOPFSZBTXPK-UHFFFAOYSA-N
MW331.36 g/mol
LogP5.07
Rot. Bonds

About tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate

tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate (PubChem CID 22620741) has the molecular formula C15H16F3NO2S and a molecular weight of 331.36 g/mol. Its IUPAC name is tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate
PubChem CID22620741
Molecular FormulaC15H16F3NO2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC Nametert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCSc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H16F3NO2S/c1-14(2,3)21-13(20)19-7-4-8-22-12-9-10(15(16,17)18)5-6-11(12)19/h4-7,9H,8H2,1-3H3
InChIKeyJSPJOPFSZBTXPK-UHFFFAOYSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate?
The IUPAC name of tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate (CID 22620741) is tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate is CC(C)(C)OC(=O)N1C=CCSc2cc(C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate?
The InChIKey is JSPJOPFSZBTXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2S/c1-14(2,3)21-13(20)19-7-4-8-22-12-9-10(15(16,17)18)5-6-11(12)19/h4-7,9H,8H2,1-3H3.
What are the key properties of tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate?
tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate has a molecular weight of 331.36 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylate is sourced from PubChem (CID 22620741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).