(2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C12H13FN2O5S — CID 102883164

IUPAC(2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H13FN2O5S/c1-8-7-21(19,20)5-4-14(8)12(16)10-6-9(15(17)18)2-3-11(10)13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyCNIMPWJKVCEYQA-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.99
Rot. Bonds2

About (2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

(2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 102883164) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is (2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID102883164
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Name(2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H13FN2O5S/c1-8-7-21(19,20)5-4-14(8)12(16)10-6-9(15(17)18)2-3-11(10)13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyCNIMPWJKVCEYQA-UHFFFAOYSA-N
XLogP0.99
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5-amino-2-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882268
(4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone
CID 115312191
1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372033
(2-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883333
(4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882172
(2-chloro-5-hydroxyphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 106502246
(2,4-dibromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103882913
(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472828
(2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103522095
(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107036783
[2-fluoro-3-(trifluoromethyl)phenyl]-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 96559090
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835769

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 102883164) is (2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is CNIMPWJKVCEYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c1-8-7-21(19,20)5-4-14(8)12(16)10-6-9(15(17)18)2-3-11(10)13/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of (2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
(2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 316.31 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 102883164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).