4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide

C14H19N3O5S — CID 133479761

IUPAC4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide
SMILESCCC1(CC)CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCS1=O
InChIInChI=1S/C14H19N3O5S/c1-3-14(4-2)10-15(7-8-23(14)22)12-6-5-11(16(18)19)9-13(12)17(20)21/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyMSUCBUGASMJOAW-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.63
Rot. Bonds5

About 4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide

4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide (PubChem CID 133479761) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide
PubChem CID133479761
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide
SMILESCCC1(CC)CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCS1=O
InChIInChI=1S/C14H19N3O5S/c1-3-14(4-2)10-15(7-8-23(14)22)12-6-5-11(16(18)19)9-13(12)17(20)21/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyMSUCBUGASMJOAW-UHFFFAOYSA-N
XLogP2.63
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide
CID 133479546
4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133479469
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
(2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone
CID 99829104
[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
CID 133313060
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152
[(1S)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 99785185
1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
CID 3124720
2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide (CID 133479761) is 4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide is CCC1(CC)CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCS1=O.
What is the InChIKey of 4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide?
The InChIKey is MSUCBUGASMJOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-3-14(4-2)10-15(7-8-23(14)22)12-6-5-11(16(18)19)9-13(12)17(20)21/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide?
4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide has a molecular weight of 341.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 133479761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).