(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone

C11H11FN2O4S — CID 62682000

IUPAC(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(F)c1)N1CCS(=O)CC1
InChIInChI=1S/C11H11FN2O4S/c12-9-7-8(1-2-10(9)14(16)17)11(15)13-3-5-19(18)6-4-13/h1-2,7H,3-6H2
InChIKeyVSBZLEMIEITWDS-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.94
Rot. Bonds2

About (3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone

(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 62682000) has the molecular formula C11H11FN2O4S and a molecular weight of 286.28 g/mol. Its IUPAC name is (3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID62682000
Molecular FormulaC11H11FN2O4S
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(F)c1)N1CCS(=O)CC1
InChIInChI=1S/C11H11FN2O4S/c12-9-7-8(1-2-10(9)14(16)17)11(15)13-3-5-19(18)6-4-13/h1-2,7H,3-6H2
InChIKeyVSBZLEMIEITWDS-UHFFFAOYSA-N
XLogP0.94
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.94
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'}

Analyze (3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677
(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 104699339
4-(3-fluoro-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64680099
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
CID 62681609
(3-fluorophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 110721506
3-fluoro-4-nitrobenzamide
CID 11423967
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
3-fluoro-4-nitrobenzamide;urea
CID 162262537

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 62682000) is (3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone is O=C(c1ccc([N+](=O)[O-])c(F)c1)N1CCS(=O)CC1.
What is the InChIKey of (3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is VSBZLEMIEITWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4S/c12-9-7-8(1-2-10(9)14(16)17)11(15)13-3-5-19(18)6-4-13/h1-2,7H,3-6H2.
What are the key properties of (3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 286.28 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 62682000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).