3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione

C12H10FNO3S — CID 113382313

IUPAC3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione
SMILESO=C(CN1C(=O)CCSC1=O)c1cccc(F)c1
InChIInChI=1S/C12H10FNO3S/c13-9-3-1-2-8(6-9)10(15)7-14-11(16)4-5-18-12(14)17/h1-3,6H,4-5,7H2
InChIKeyXFEBQFOPEIKGQJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.09
Rot. Bonds3

About 3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione

3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione (PubChem CID 113382313) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione
PubChem CID113382313
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione
SMILESO=C(CN1C(=O)CCSC1=O)c1cccc(F)c1
InChIInChI=1S/C12H10FNO3S/c13-9-3-1-2-8(6-9)10(15)7-14-11(16)4-5-18-12(14)17/h1-3,6H,4-5,7H2
InChIKeyXFEBQFOPEIKGQJ-UHFFFAOYSA-N
XLogP2.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-difluorophenyl)-2-oxoethyl tetrahydro-1(2H)-pyridinecarbodithioate
CID 2726488
Phenacyl piperidine-1-carbodithioate
CID 325090
3-(2-Oxo-2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 652953
3-(4-Acetylpiperazin-1-yl)-6-fluorothiochromen-4-one
CID 7552829
(2,5-Difluorophenyl){1-[(methylthio)acetyl]piperidin-3-yl}methanone
CID 16191523
3-Phenacyl-2-thioxo-thiazolidin-4-one
CID 6539158
1-(4-Fluorophenyl)-2-(piperidin-1-yl)ethanone
CID 931478
2,4-Thiazolidinedione, 5-((3-fluorophenyl)methylene)-3-(2-oxo-2-phenylethyl)-
CID 6448824
4-(2,6-Difluorobenzoyl)thiomorpholine
CID 2804979
2-(3-Oxo-3-piperidin-1-ylpropyl)sulfanylnaphthalene-1,4-dione
CID 44330016
3-[2-(4-Methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 46738625
(5E)-5-[(4-fluorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155551046

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione?
The IUPAC name of 3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione (CID 113382313) is 3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione.
What is the SMILES notation for 3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione?
The canonical SMILES for 3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione is O=C(CN1C(=O)CCSC1=O)c1cccc(F)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione?
The InChIKey is XFEBQFOPEIKGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c13-9-3-1-2-8(6-9)10(15)7-14-11(16)4-5-18-12(14)17/h1-3,6H,4-5,7H2.
What are the key properties of 3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione?
3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione has a molecular weight of 267.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)-2-oxoethyl]-1,3-thiazinane-2,4-dione is sourced from PubChem (CID 113382313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).