4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide

C14H18F3NO2S — CID 135138160

IUPAC4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
SMILESCCCCC1CNS(=O)(=O)c2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C14H18F3NO2S/c1-2-3-4-10-7-11-8-12(14(15,16)17)5-6-13(11)21(19,20)18-9-10/h5-6,8,10,18H,2-4,7,9H2,1H3
InChIKeyVZHPVTQPUCBIEK-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.35
Rot. Bonds3

About 4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide

4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide (PubChem CID 135138160) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
PubChem CID135138160
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
SMILESCCCCC1CNS(=O)(=O)c2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C14H18F3NO2S/c1-2-3-4-10-7-11-8-12(14(15,16)17)5-6-13(11)21(19,20)18-9-10/h5-6,8,10,18H,2-4,7,9H2,1H3
InChIKeyVZHPVTQPUCBIEK-UHFFFAOYSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?
The IUPAC name of 4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide (CID 135138160) is 4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?
The canonical SMILES for 4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide is CCCCC1CNS(=O)(=O)c2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?
The InChIKey is VZHPVTQPUCBIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-2-3-4-10-7-11-8-12(14(15,16)17)5-6-13(11)21(19,20)18-9-10/h5-6,8,10,18H,2-4,7,9H2,1H3.
What are the key properties of 4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?
4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide has a molecular weight of 321.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 135138160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).