4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

C16H16FNS — CID 586081

IUPAC4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESCC1CC(c2ccc(F)cc2)Nc2ccccc2S1
InChIInChI=1S/C16H16FNS/c1-11-10-15(12-6-8-13(17)9-7-12)18-14-4-2-3-5-16(14)19-11/h2-9,11,15,18H,10H2,1H3
InChIKeyGPNDFWMUZASKGM-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.86
Rot. Bonds1

About 4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine (PubChem CID 586081) has the molecular formula C16H16FNS and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
PubChem CID586081
Molecular FormulaC16H16FNS
Molecular Weight273.38 g/mol
Exact Mass273.10
IUPAC Name4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESCC1CC(c2ccc(F)cc2)Nc2ccccc2S1
InChIInChI=1S/C16H16FNS/c1-11-10-15(12-6-8-13(17)9-7-12)18-14-4-2-3-5-16(14)19-11/h2-9,11,15,18H,10H2,1H3
InChIKeyGPNDFWMUZASKGM-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine (CID 586081) is 4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine is CC1CC(c2ccc(F)cc2)Nc2ccccc2S1.
What is the InChIKey of 4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The InChIKey is GPNDFWMUZASKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNS/c1-11-10-15(12-6-8-13(17)9-7-12)18-14-4-2-3-5-16(14)19-11/h2-9,11,15,18H,10H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine has a molecular weight of 273.38 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 586081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).