3-(2-bromophenyl)-1,4-thiazepane

C11H14BrNS — CID 66219747

IUPAC3-(2-bromophenyl)-1,4-thiazepane
SMILESBrc1ccccc1C1CSCCCN1
InChIInChI=1S/C11H14BrNS/c12-10-5-2-1-4-9(10)11-8-14-7-3-6-13-11/h1-2,4-5,11,13H,3,6-8H2
InChIKeyZBEAWURQOXOCQX-UHFFFAOYSA-N
MW272.21 g/mol
LogP3.22
Rot. Bonds1

About 3-(2-bromophenyl)-1,4-thiazepane

3-(2-bromophenyl)-1,4-thiazepane (PubChem CID 66219747) has the molecular formula C11H14BrNS and a molecular weight of 272.21 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1,4-thiazepane.

Molecular Properties

Compound Name3-(2-bromophenyl)-1,4-thiazepane
PubChem CID66219747
Molecular FormulaC11H14BrNS
Molecular Weight272.21 g/mol
Exact Mass271.00
IUPAC Name3-(2-bromophenyl)-1,4-thiazepane
SMILESBrc1ccccc1C1CSCCCN1
InChIInChI=1S/C11H14BrNS/c12-10-5-2-1-4-9(10)11-8-14-7-3-6-13-11/h1-2,4-5,11,13H,3,6-8H2
InChIKeyZBEAWURQOXOCQX-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1,4-thiazepane?
The IUPAC name of 3-(2-bromophenyl)-1,4-thiazepane (CID 66219747) is 3-(2-bromophenyl)-1,4-thiazepane.
What is the SMILES notation for 3-(2-bromophenyl)-1,4-thiazepane?
The canonical SMILES for 3-(2-bromophenyl)-1,4-thiazepane is Brc1ccccc1C1CSCCCN1.
What is the InChIKey of 3-(2-bromophenyl)-1,4-thiazepane?
The InChIKey is ZBEAWURQOXOCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNS/c12-10-5-2-1-4-9(10)11-8-14-7-3-6-13-11/h1-2,4-5,11,13H,3,6-8H2.
What are the key properties of 3-(2-bromophenyl)-1,4-thiazepane?
3-(2-bromophenyl)-1,4-thiazepane has a molecular weight of 272.21 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1,4-thiazepane is sourced from PubChem (CID 66219747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).