1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

C13H16BrNO3S — CID 62612808

IUPAC1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESO=C(CCN1CCS(=O)(=O)CC1)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S/c14-12-3-1-11(2-4-12)13(16)5-6-15-7-9-19(17,18)10-8-15/h1-4H,5-10H2
InChIKeySIQPLDWSVDNCGK-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.75
Rot. Bonds4

About 1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 62612808) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID62612808
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESO=C(CCN1CCS(=O)(=O)CC1)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S/c14-12-3-1-11(2-4-12)13(16)5-6-15-7-9-19(17,18)10-8-15/h1-4H,5-10H2
InChIKeySIQPLDWSVDNCGK-UHFFFAOYSA-N
XLogP1.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one 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

1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 62619364
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one
CID 43793154
3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one
CID 113354769
1-(4-bromophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63002569
1-(4-bromophenyl)-3-(4-ethoxypiperidin-1-yl)propan-1-one
CID 62612812
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
1-(4-bromophenyl)-3-[2-(4-bromophenyl)morpholin-4-yl]propan-1-one
CID 10766089
1-(4-bromophenyl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43219918
1-(4-bromophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 2982236
4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one
CID 43229459
1-(4-bromophenyl)-4-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 63567923
1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 55140173

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 62612808) is 1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is O=C(CCN1CCS(=O)(=O)CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is SIQPLDWSVDNCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-12-3-1-11(2-4-12)13(16)5-6-15-7-9-19(17,18)10-8-15/h1-4H,5-10H2.
What are the key properties of 1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 346.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 62612808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).