3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine

C16H17NS — CID 103314427

IUPAC3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESc1ccc(SC2CCc3ccccc3NC2)cc1
InChIInChI=1S/C16H17NS/c1-2-7-14(8-3-1)18-15-11-10-13-6-4-5-9-16(13)17-12-15/h1-9,15,17H,10-12H2
InChIKeyZWMHUHMMZFWLKY-UHFFFAOYSA-N
MW255.39 g/mol
LogP4.21
Rot. Bonds2

About 3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine

3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314427) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is 3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314427
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESc1ccc(SC2CCc3ccccc3NC2)cc1
InChIInChI=1S/C16H17NS/c1-2-7-14(8-3-1)18-15-11-10-13-6-4-5-9-16(13)17-12-15/h1-9,15,17H,10-12H2
InChIKeyZWMHUHMMZFWLKY-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314427) is 3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine is c1ccc(SC2CCc3ccccc3NC2)cc1.
What is the InChIKey of 3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is ZWMHUHMMZFWLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c1-2-7-14(8-3-1)18-15-11-10-13-6-4-5-9-16(13)17-12-15/h1-9,15,17H,10-12H2.
What are the key properties of 3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 255.39 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).