1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one

C13H15BrFNO3S — CID 116595603

IUPAC1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one
SMILESO=C(Cc1cc(Br)ccc1F)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C13H15BrFNO3S/c14-10-1-2-13(15)9(5-10)6-12(17)7-11-8-20(18,19)4-3-16-11/h1-2,5,11,16H,3-4,6-8H2
InChIKeyRMPUAYKNIRLDBA-UHFFFAOYSA-N
MW364.24 g/mol
LogP1.48
Rot. Bonds4

About 1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one

1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one (PubChem CID 116595603) has the molecular formula C13H15BrFNO3S and a molecular weight of 364.24 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one
PubChem CID116595603
Molecular FormulaC13H15BrFNO3S
Molecular Weight364.24 g/mol
Exact Mass362.99
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one
SMILESO=C(Cc1cc(Br)ccc1F)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C13H15BrFNO3S/c14-10-1-2-13(15)9(5-10)6-12(17)7-11-8-20(18,19)4-3-16-11/h1-2,5,11,16H,3-4,6-8H2
InChIKeyRMPUAYKNIRLDBA-UHFFFAOYSA-N
XLogP1.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one
CID 116595361
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(2,4,5-trifluorophenyl)acetamide
CID 80518211
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide
CID 80518213
N-(2,6-dibromophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 107599760
N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 107612021
1-(2-amino-5-bromophenyl)-3-pyrrolidin-2-ylpropan-2-one
CID 175308522
N-(2-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80519948
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
1-(5-bromo-2-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 65139930
2-(5-bromo-2-fluorophenyl)-1-piperidin-2-ylethanone
CID 116547913
1-(5-bromo-2-fluorophenyl)-3-(cyclopentylamino)propan-2-one
CID 116559176
1-(2,5-difluorophenyl)-3-morpholin-3-ylpropan-2-one
CID 116595683

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one (CID 116595603) is 1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one is O=C(Cc1cc(Br)ccc1F)CC1CS(=O)(=O)CCN1.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one?
The InChIKey is RMPUAYKNIRLDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3S/c14-10-1-2-13(15)9(5-10)6-12(17)7-11-8-20(18,19)4-3-16-11/h1-2,5,11,16H,3-4,6-8H2.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one?
1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one has a molecular weight of 364.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one is sourced from PubChem (CID 116595603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).