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

C12H18N2O3S — CID 102884752

IUPAC2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCC1CS(=O)(=O)CCN1CC(=O)c1ccn(C)c1
InChIInChI=1S/C12H18N2O3S/c1-10-9-18(16,17)6-5-14(10)8-12(15)11-3-4-13(2)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyVCANKOWTJWGWMP-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.33
Rot. Bonds3

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

2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone (PubChem CID 102884752) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone
PubChem CID102884752
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCC1CS(=O)(=O)CCN1CC(=O)c1ccn(C)c1
InChIInChI=1S/C12H18N2O3S/c1-10-9-18(16,17)6-5-14(10)8-12(15)11-3-4-13(2)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyVCANKOWTJWGWMP-UHFFFAOYSA-N
XLogP0.33
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone
CID 102884656
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102884646
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(2-methylphenyl)ethanone
CID 102884755
1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102884762
1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102884766
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylpropan-1-one
CID 103935807
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)propan-1-one
CID 104926801
N-(4-aminophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 102882723
2-(3,4-dimethylpyrrolidin-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 79187889
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 71857517
1-(1-methylpyrrol-3-yl)-2-morpholin-4-ylethanone
CID 43227706
1-(1-methylpyrrol-3-yl)-2-(2-propylpiperidin-1-yl)ethanone
CID 83055820

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone (CID 102884752) is 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone is CC1CS(=O)(=O)CCN1CC(=O)c1ccn(C)c1.
What is the InChIKey of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is VCANKOWTJWGWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-10-9-18(16,17)6-5-14(10)8-12(15)11-3-4-13(2)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone?
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 270.35 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 102884752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).