5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile

C12H9FN2O2S — CID 107882256

IUPAC5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2C(=O)CCSC2=O)ccc1F
InChIInChI=1S/C12H9FN2O2S/c13-10-2-1-8(5-9(10)6-14)7-15-11(16)3-4-18-12(15)17/h1-2,5H,3-4,7H2
InChIKeyPUCORIOMNLYELE-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.28
Rot. Bonds2

About 5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile

5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile (PubChem CID 107882256) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile
PubChem CID107882256
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2C(=O)CCSC2=O)ccc1F
InChIInChI=1S/C12H9FN2O2S/c13-10-2-1-8(5-9(10)6-14)7-15-11(16)3-4-18-12(15)17/h1-2,5H,3-4,7H2
InChIKeyPUCORIOMNLYELE-UHFFFAOYSA-N
XLogP2.28
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.28
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

5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione
CID 19838636
4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid
CID 106698938
5-[(2,5-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881941
1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 114012420
1-[(3-cyano-4-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107887296
2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
CID 107882041
2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
CID 107881999
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107885724

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile (CID 107882256) is 5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile is N#Cc1cc(CN2C(=O)CCSC2=O)ccc1F.
What is the InChIKey of 5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is PUCORIOMNLYELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c13-10-2-1-8(5-9(10)6-14)7-15-11(16)3-4-18-12(15)17/h1-2,5H,3-4,7H2.
What are the key properties of 5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile?
5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 264.28 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107882256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).