2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone

C13H17NO3S — CID 116595568

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C13H17NO3S/c1-10-4-2-3-5-12(10)13(15)8-11-9-18(16,17)7-6-14-11/h2-5,11,14H,6-9H2,1H3
InChIKeyYYXQPHVFRFDESM-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.95
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone (PubChem CID 116595568) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone
PubChem CID116595568
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C13H17NO3S/c1-10-4-2-3-5-12(10)13(15)8-11-9-18(16,17)7-6-14-11/h2-5,11,14H,6-9H2,1H3
InChIKeyYYXQPHVFRFDESM-UHFFFAOYSA-N
XLogP0.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(5-fluoro-2-methylphenyl)ethanone
CID 116595382
1-(1,1-dioxo-1,4-thiazinan-3-yl)-3-phenylpropan-2-one
CID 116595361
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-fluoro-4,6-dimethylphenyl)ethanone
CID 106883102
1-(1,3-dihydroisoindol-2-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 80520763
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(4-propoxyphenyl)ethanone
CID 116595481
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
1-(4-cyclopropyloxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 114520679
3-benzyl-1,4-thiazinane 1,1-dioxide
CID 65170799
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide
CID 80519865
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(2-methylphenyl)ethanone
CID 102884755

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone (CID 116595568) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)CC1CS(=O)(=O)CCN1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone?
The InChIKey is YYXQPHVFRFDESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-4-2-3-5-12(10)13(15)8-11-9-18(16,17)7-6-14-11/h2-5,11,14H,6-9H2,1H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone?
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone has a molecular weight of 267.35 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 116595568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).