1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one

C13H17NO3S — CID 116595361

IUPAC1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one
SMILESO=C(Cc1ccccc1)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C13H17NO3S/c15-13(8-11-4-2-1-3-5-11)9-12-10-18(16,17)7-6-14-12/h1-5,12,14H,6-10H2
InChIKeyJNXYWIBGVGMWJL-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.57
Rot. Bonds4

About 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one

1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one (PubChem CID 116595361) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one
PubChem CID116595361
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one
SMILESO=C(Cc1ccccc1)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C13H17NO3S/c15-13(8-11-4-2-1-3-5-11)9-12-10-18(16,17)7-6-14-12/h1-5,12,14H,6-10H2
InChIKeyJNXYWIBGVGMWJL-UHFFFAOYSA-N
XLogP0.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1,4-thiazinane 1,1-dioxide
CID 65170799
1-phenyl-3-piperidin-2-ylpropan-2-one
CID 22237365
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
1-(5-bromo-2-fluorophenyl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one
CID 116595603
1-(1,3-dihydroisoindol-2-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 80520763
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone
CID 116595568
N-[(2-chlorophenyl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520515
N-(2,3-dihydro-1H-inden-2-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 107842832
N-(2-chlorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80519806
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[2-(3-methylphenyl)ethyl]acetamide
CID 80518129
N-(2,6-dichlorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520720
N-(2,6-dibromophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 107599760

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one (CID 116595361) is 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one is O=C(Cc1ccccc1)CC1CS(=O)(=O)CCN1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one?
The InChIKey is JNXYWIBGVGMWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-13(8-11-4-2-1-3-5-11)9-12-10-18(16,17)7-6-14-12/h1-5,12,14H,6-10H2.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one?
1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one has a molecular weight of 267.35 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one is sourced from PubChem (CID 116595361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).