1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one

C12H14NO2S+ — CID 165346784

IUPAC1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one
SMILESCC(=O)[S+]1CCC(=O)N(c2ccccc2)C1
InChIInChI=1S/C12H14NO2S/c1-10(14)16-8-7-12(15)13(9-16)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3/q+1
InChIKeyOOPSPAIEIFGIEY-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.55
Rot. Bonds1

About 1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one

1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one (PubChem CID 165346784) has the molecular formula C12H14NO2S+ and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one.

Molecular Properties

Compound Name1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one
PubChem CID165346784
Molecular FormulaC12H14NO2S+
Molecular Weight236.32 g/mol
Exact Mass236.07
IUPAC Name1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one
SMILESCC(=O)[S+]1CCC(=O)N(c2ccccc2)C1
InChIInChI=1S/C12H14NO2S/c1-10(14)16-8-7-12(15)13(9-16)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3/q+1
InChIKeyOOPSPAIEIFGIEY-UHFFFAOYSA-N
XLogP1.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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(3E)-3-(2-oxopropylidene)-1-phenylpyrrolidin-2-one
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1-phenyl-3-propan-2-yl-1,3-diazinane-2,4-dione
CID 60836275
1,4-diphenyl-1,4-diazepane-5,7-dione
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(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
1-(2,2-dimethylpropanoyl)-3-phenylimidazolidin-2-one
CID 59647537
(5S)-5-amino-1-phenylpiperidin-2-one
CID 91616936
1,1-dimethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 18564044
1-methyl-3-phenyl-1,3-diazinane-2,5-dione
CID 22323527
1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4-dione
CID 60837294
4-(2-oxopyrrolidin-1-yl)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 792183

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one?
The IUPAC name of 1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one (CID 165346784) is 1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one.
What is the SMILES notation for 1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one?
The canonical SMILES for 1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one is CC(=O)[S+]1CCC(=O)N(c2ccccc2)C1.
What is the InChIKey of 1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one?
The InChIKey is OOPSPAIEIFGIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO2S/c1-10(14)16-8-7-12(15)13(9-16)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3/q+1.
What are the key properties of 1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one?
1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one has a molecular weight of 236.32 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-phenyl-1,3-thiazinan-1-ium-4-one is sourced from PubChem (CID 165346784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).