3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide

C12H16BrNOS — CID 66235125

IUPAC3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CC(c2ccc(Br)cc2)N1
InChIInChI=1S/C12H16BrNOS/c1-9-6-7-16(15)8-12(14-9)10-2-4-11(13)5-3-10/h2-5,9,12,14H,6-8H2,1H3
InChIKeySKZOAFVBPANPGW-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.62
Rot. Bonds1

About 3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide

3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide (PubChem CID 66235125) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide
PubChem CID66235125
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CC(c2ccc(Br)cc2)N1
InChIInChI=1S/C12H16BrNOS/c1-9-6-7-16(15)8-12(14-9)10-2-4-11(13)5-3-10/h2-5,9,12,14H,6-8H2,1H3
InChIKeySKZOAFVBPANPGW-UHFFFAOYSA-N
XLogP2.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide 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 3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide (CID 66235125) is 3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide is CC1CCS(=O)CC(c2ccc(Br)cc2)N1.
What is the InChIKey of 3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide?
The InChIKey is SKZOAFVBPANPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-9-6-7-16(15)8-12(14-9)10-2-4-11(13)5-3-10/h2-5,9,12,14H,6-8H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide?
3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide has a molecular weight of 302.24 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66235125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).