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

C13H17NO3S — CID 43797011

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H17NO3S/c1-11-2-4-12(5-3-11)13(15)10-14-6-8-18(16,17)9-7-14/h2-5H,6-10H2,1H3
InChIKeyUAMYVSHYCNQBCX-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.91
Rot. Bonds3

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

2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone (PubChem CID 43797011) 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-4-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone
PubChem CID43797011
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H17NO3S/c1-11-2-4-12(5-3-11)13(15)10-14-6-8-18(16,17)9-7-14/h2-5H,6-10H2,1H3
InChIKeyUAMYVSHYCNQBCX-UHFFFAOYSA-N
XLogP0.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)ethanone
CID 43797022
ethane;1-(4-methylphenyl)-2-pyrrolidin-1-ylethanone
CID 156853457
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 3328297
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194
1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 43796996
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 94437235
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)propan-1-one
CID 104926801
1-(4-methylphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 51363182
1-(4-methylphenyl)-2-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 69203034
N-[[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]acetamide
CID 102736682
2-(2,6-dimethylmorpholin-4-yl)-1-(4-methylphenyl)ethanone
CID 4579108
1-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 5043058

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone (CID 43797011) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CN2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is UAMYVSHYCNQBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-11-2-4-12(5-3-11)13(15)10-14-6-8-18(16,17)9-7-14/h2-5H,6-10H2,1H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 267.35 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 43797011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).