1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one

C13H17NO3S2 — CID 107023213

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESO=C(C(S)Cc1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H17NO3S2/c15-13(14-6-8-19(16,17)9-7-14)12(18)10-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2
InChIKeyZQBQISRZILKXEL-UHFFFAOYSA-N
MW299.42 g/mol
LogP0.78
Rot. Bonds3

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one

1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one (PubChem CID 107023213) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
PubChem CID107023213
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESO=C(C(S)Cc1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H17NO3S2/c15-13(14-6-8-19(16,17)9-7-14)12(18)10-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2
InChIKeyZQBQISRZILKXEL-UHFFFAOYSA-N
XLogP0.78
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
1-(8-azaspiro[4.5]decan-8-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029334
1-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107025926
2-amino-1-(1,1-dioxo-1,3-thiazolidin-3-yl)-3-phenylpropan-1-one
CID 22610276
1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107022640
3-phenyl-2-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 107031432
2-[1-(3-phenyl-2-sulfanylpropanoyl)piperidin-4-yl]acetamide
CID 107026191
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107026032
(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one
CID 94888789
1-(3-hydroxy-3-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107036046
3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride
CID 86777183

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one (CID 107023213) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one is O=C(C(S)Cc1ccccc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one?
The InChIKey is ZQBQISRZILKXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c15-13(14-6-8-19(16,17)9-7-14)12(18)10-11-4-2-1-3-5-11/h1-5,12,18H,6-10H2.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one has a molecular weight of 299.42 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one is sourced from PubChem (CID 107023213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).