2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide

C14H19FN2O3S — CID 133479546

IUPAC2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide
SMILESCCC1(CC)CN(c2ccc([N+](=O)[O-])cc2F)CCS1=O
InChIInChI=1S/C14H19FN2O3S/c1-3-14(4-2)10-16(7-8-21(14)20)13-6-5-11(17(18)19)9-12(13)15/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyWRXKKSSITSKWRB-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.86
Rot. Bonds4

About 2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide

2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide (PubChem CID 133479546) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide
PubChem CID133479546
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide
SMILESCCC1(CC)CN(c2ccc([N+](=O)[O-])cc2F)CCS1=O
InChIInChI=1S/C14H19FN2O3S/c1-3-14(4-2)10-16(7-8-21(14)20)13-6-5-11(17(18)19)9-12(13)15/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyWRXKKSSITSKWRB-UHFFFAOYSA-N
XLogP2.86
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide
CID 133479761
[3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol
CID 176705651
4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133479469
(2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone
CID 99829104
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile
CID 63344065
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
CID 2948360
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide?
The IUPAC name of 2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide (CID 133479546) is 2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide is CCC1(CC)CN(c2ccc([N+](=O)[O-])cc2F)CCS1=O.
What is the InChIKey of 2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide?
The InChIKey is WRXKKSSITSKWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-3-14(4-2)10-16(7-8-21(14)20)13-6-5-11(17(18)19)9-12(13)15/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide?
2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide has a molecular weight of 314.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 133479546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).