(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone

C11H10F2N2O4S — CID 104699339

IUPAC(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CCS(=O)CC1
InChIInChI=1S/C11H10F2N2O4S/c12-8-6-10(15(17)18)9(13)5-7(8)11(16)14-1-3-20(19)4-2-14/h5-6H,1-4H2
InChIKeySXXBYNZCENXJRL-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.08
Rot. Bonds2

About (2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone

(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 104699339) has the molecular formula C11H10F2N2O4S and a molecular weight of 304.27 g/mol. Its IUPAC name is (2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID104699339
Molecular FormulaC11H10F2N2O4S
Molecular Weight304.27 g/mol
Exact Mass304.03
IUPAC Name(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CCS(=O)CC1
InChIInChI=1S/C11H10F2N2O4S/c12-8-6-10(15(17)18)9(13)5-7(8)11(16)14-1-3-20(19)4-2-14/h5-6H,1-4H2
InChIKeySXXBYNZCENXJRL-UHFFFAOYSA-N
XLogP1.08
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62682000
(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 104699471
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403581
(2,5-difluoro-4-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775160
(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 115772345
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268
(2,4-difluoro-5-nitrophenyl)-(1,2-oxazolidin-2-yl)methanone
CID 113375740
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818
4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one
CID 65361597
1,4-difluoro-2,5-dinitrobenzene
CID 14951568

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 104699339) is (2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone is O=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CCS(=O)CC1.
What is the InChIKey of (2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is SXXBYNZCENXJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O4S/c12-8-6-10(15(17)18)9(13)5-7(8)11(16)14-1-3-20(19)4-2-14/h5-6H,1-4H2.
What are the key properties of (2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 304.27 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 104699339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).