1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide

C14H17Br2NOS — CID 134103642

IUPAC1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide
SMILESBr.O=C(CSC1=NCCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNOS.BrH/c15-12-7-5-11(6-8-12)13(17)10-18-14-4-2-1-3-9-16-14;/h5-8H,1-4,9-10H2;1H
InChIKeyZRCZKSLIWCXQHO-UHFFFAOYSA-N
MW407.17 g/mol
LogP4.92
Rot. Bonds3

About 1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide

1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide (PubChem CID 134103642) has the molecular formula C14H17Br2NOS and a molecular weight of 407.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide
PubChem CID134103642
Molecular FormulaC14H17Br2NOS
Molecular Weight407.17 g/mol
Exact Mass404.94
IUPAC Name1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide
SMILESBr.O=C(CSC1=NCCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNOS.BrH/c15-12-7-5-11(6-8-12)13(17)10-18-14-4-2-1-3-9-16-14;/h5-8H,1-4,9-10H2;1H
InChIKeyZRCZKSLIWCXQHO-UHFFFAOYSA-N
XLogP4.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.17
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide?
The IUPAC name of 1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide (CID 134103642) is 1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide is Br.O=C(CSC1=NCCCCC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide?
The InChIKey is ZRCZKSLIWCXQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS.BrH/c15-12-7-5-11(6-8-12)13(17)10-18-14-4-2-1-3-9-16-14;/h5-8H,1-4,9-10H2;1H.
What are the key properties of 1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide?
1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide has a molecular weight of 407.17 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfanyl)ethanone;hydrobromide is sourced from PubChem (CID 134103642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).