1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

C13H16ClNO3S — CID 62619364

IUPAC1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESO=C(CCN1CCS(=O)(=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3S/c14-12-3-1-11(2-4-12)13(16)5-6-15-7-9-19(17,18)10-8-15/h1-4H,5-10H2
InChIKeyJYCYEYNIRFDOAI-UHFFFAOYSA-N
MW301.79 g/mol
LogP1.64
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 62619364) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID62619364
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESO=C(CCN1CCS(=O)(=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3S/c14-12-3-1-11(2-4-12)13(16)5-6-15-7-9-19(17,18)10-8-15/h1-4H,5-10H2
InChIKeyJYCYEYNIRFDOAI-UHFFFAOYSA-N
XLogP1.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one
CID 43793154
1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 62612808
3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one
CID 113354769
1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63002754
1-(4-chlorophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one
CID 19905279
1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79164094
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
1-(4-chlorophenyl)-3-[3-(diethylamino)pyrrolidin-1-yl]propan-1-one
CID 63165624
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)ethanone
CID 43797022
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)ethanone
CID 43797011
1-(4-chlorophenyl)-3-(2-methylpiperidin-1-yl)propan-1-one
CID 62617497
1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
CID 96667810

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 62619364) is 1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is O=C(CCN1CCS(=O)(=O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is JYCYEYNIRFDOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-12-3-1-11(2-4-12)13(16)5-6-15-7-9-19(17,18)10-8-15/h1-4H,5-10H2.
What are the key properties of 1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 301.79 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 62619364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).