(3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid

C11H10F3NO2S — CID 70071633

IUPAC(3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-15-8)10(16)17/h1-3,9,15H,4-5H2,(H,16,17)/t9-/m0/s1
InChIKeyXOSLHFOZRLMOPA-VIFPVBQESA-N
MW277.27 g/mol
LogP2.82
Rot. Bonds1

About (3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid

(3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid (PubChem CID 70071633) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is (3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
PubChem CID70071633
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name(3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-15-8)10(16)17/h1-3,9,15H,4-5H2,(H,16,17)/t9-/m0/s1
InChIKeyXOSLHFOZRLMOPA-VIFPVBQESA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid?
The IUPAC name of (3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid (CID 70071633) is (3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid.
What is the SMILES notation for (3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid?
The canonical SMILES for (3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid is O=C(O)[C@@H]1CNc2ccc(C(F)(F)F)cc2CS1.
What is the InChIKey of (3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid?
The InChIKey is XOSLHFOZRLMOPA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10F3NO2S/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-15-8)10(16)17/h1-3,9,15H,4-5H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid?
(3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid has a molecular weight of 277.27 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 70071633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).