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

C12H14F3NS — CID 135123550

IUPAC(4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine
SMILESCC[C@@H]1CNSc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C12H14F3NS/c1-2-8-5-9-6-10(12(13,14)15)3-4-11(9)17-16-7-8/h3-4,6,8,16H,2,5,7H2,1H3/t8-/m0/s1
InChIKeyQTRGGDRBMPSZAJ-QMMMGPOBSA-N
MW261.31 g/mol
LogP3.88
Rot. Bonds1

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

(4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine (PubChem CID 135123550) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is (4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine.

Molecular Properties

Compound Name(4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine
PubChem CID135123550
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name(4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine
SMILESCC[C@@H]1CNSc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C12H14F3NS/c1-2-8-5-9-6-10(12(13,14)15)3-4-11(9)17-16-7-8/h3-4,6,8,16H,2,5,7H2,1H3/t8-/m0/s1
InChIKeyQTRGGDRBMPSZAJ-QMMMGPOBSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.88
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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Related Compounds

[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methanamine
CID 115029003
4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
CID 135138160
N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
CID 117200613
(2S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 142935353
1-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83354458
7-bromo-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine
CID 118170492
6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
CID 81068565
(2S)-2-ethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 67764160
(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
CID 70074537
3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 105356315
5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 17373768
5-chloro-3-fluoro-8-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepine
CID 21449887

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine?
The IUPAC name of (4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine (CID 135123550) is (4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine.
What is the SMILES notation for (4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine?
The canonical SMILES for (4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine is CC[C@@H]1CNSc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of (4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine?
The InChIKey is QTRGGDRBMPSZAJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F3NS/c1-2-8-5-9-6-10(12(13,14)15)3-4-11(9)17-16-7-8/h3-4,6,8,16H,2,5,7H2,1H3/t8-/m0/s1.
What are the key properties of (4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine?
(4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine has a molecular weight of 261.31 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine is sourced from PubChem (CID 135123550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).