4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane

C13H18BrNOS — CID 54971594

IUPAC4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane
SMILESBrc1cccc(OCCN2CCCSCC2)c1
InChIInChI=1S/C13H18BrNOS/c14-12-3-1-4-13(11-12)16-8-6-15-5-2-9-17-10-7-15/h1,3-4,11H,2,5-10H2
InChIKeyUTFKKBGUWOWVKW-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.27
Rot. Bonds4

About 4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane

4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane (PubChem CID 54971594) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane
PubChem CID54971594
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane
SMILESBrc1cccc(OCCN2CCCSCC2)c1
InChIInChI=1S/C13H18BrNOS/c14-12-3-1-4-13(11-12)16-8-6-15-5-2-9-17-10-7-15/h1,3-4,11H,2,5-10H2
InChIKeyUTFKKBGUWOWVKW-UHFFFAOYSA-N
XLogP3.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-1-yl]ethanol
CID 63309734
1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63387700
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
3-[2-(3-bromophenoxy)ethyl]-3-azaspiro[5.5]undecane
CID 63456840
2-[2-(3-bromophenoxy)ethyl]-1,3-dihydroisoindole
CID 62205043
2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336045
4-(1-bromoethyl)-1-[2-(3-bromophenoxy)ethyl]piperidine
CID 106838322
1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914
1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine
CID 62959239
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane?
The IUPAC name of 4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane (CID 54971594) is 4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane.
What is the SMILES notation for 4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane?
The canonical SMILES for 4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane is Brc1cccc(OCCN2CCCSCC2)c1.
What is the InChIKey of 4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane?
The InChIKey is UTFKKBGUWOWVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c14-12-3-1-4-13(11-12)16-8-6-15-5-2-9-17-10-7-15/h1,3-4,11H,2,5-10H2.
What are the key properties of 4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane?
4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane has a molecular weight of 316.26 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane is sourced from PubChem (CID 54971594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).