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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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).