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

C11H14BrNO2S — CID 66220513

IUPAC3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCNC(c2ccc(Br)cc2)C1
InChIInChI=1S/C11H14BrNO2S/c12-10-4-2-9(3-5-10)11-8-16(14,15)7-1-6-13-11/h2-5,11,13H,1,6-8H2
InChIKeyDWSVUXLZMQQDQV-UHFFFAOYSA-N
MW304.21 g/mol
LogP1.90
Rot. Bonds1

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

3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 66220513) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide
PubChem CID66220513
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCNC(c2ccc(Br)cc2)C1
InChIInChI=1S/C11H14BrNO2S/c12-10-4-2-9(3-5-10)11-8-16(14,15)7-1-6-13-11/h2-5,11,13H,1,6-8H2
InChIKeyDWSVUXLZMQQDQV-UHFFFAOYSA-N
XLogP1.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide (CID 66220513) is 3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCCNC(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is DWSVUXLZMQQDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c12-10-4-2-9(3-5-10)11-8-16(14,15)7-1-6-13-11/h2-5,11,13H,1,6-8H2.
What are the key properties of 3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide?
3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 304.21 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66220513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).