3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide

C13H18BrNOS — CID 66225366

IUPAC3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide
SMILESCC1CCNC(c2ccc(Br)cc2)C(C)S1=O
InChIInChI=1S/C13H18BrNOS/c1-9-7-8-15-13(10(2)17(9)16)11-3-5-12(14)6-4-11/h3-6,9-10,13,15H,7-8H2,1-2H3
InChIKeyQEQQPEUJRUZLKF-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.01
Rot. Bonds1

About 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide

3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide (PubChem CID 66225366) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide
PubChem CID66225366
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide
SMILESCC1CCNC(c2ccc(Br)cc2)C(C)S1=O
InChIInChI=1S/C13H18BrNOS/c1-9-7-8-15-13(10(2)17(9)16)11-3-5-12(14)6-4-11/h3-6,9-10,13,15H,7-8H2,1-2H3
InChIKeyQEQQPEUJRUZLKF-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-2,7-dimethyl-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

Related Compounds

2,7-dimethyl-3-(4-methylphenyl)-1,4-thiazepane 1-oxide
CID 66224916
3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane
CID 66226053
(2S)-2-(4-bromophenyl)azetidine
CID 91980119
2-(4-bromophenyl)-6-methyl-1,3-thiazinane
CID 66224229
2-methyl-3-phenyl-1,4-thiazepane 1-oxide
CID 66217785
1-bromo-4-(4-methylcyclohexyl)benzene
CID 21137228
4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide
CID 66227169
3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide
CID 82972936
3-(4-bromophenyl)-2-propan-2-ylpyrrolidine
CID 82379536
2-(4-cyclopropylphenyl)-3-methylpyrrolidine
CID 79977348
(2S,3S)-2-(4-fluorophenyl)-3-methylpyrrolidine
CID 82409458
3-(4-ethylphenyl)-2-methyl-1,4-thiazepane 1-oxide
CID 66218526

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide (CID 66225366) is 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide is CC1CCNC(c2ccc(Br)cc2)C(C)S1=O.
What is the InChIKey of 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide?
The InChIKey is QEQQPEUJRUZLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-9-7-8-15-13(10(2)17(9)16)11-3-5-12(14)6-4-11/h3-6,9-10,13,15H,7-8H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide?
3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide has a molecular weight of 316.26 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66225366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).