(2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone

C13H15FN2O3S — CID 103297390

IUPAC(2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N2CCSCC2C)c1F
InChIInChI=1S/C13H15FN2O3S/c1-8-5-10(16(18)19)6-11(12(8)14)13(17)15-3-4-20-7-9(15)2/h5-6,9H,3-4,7H2,1-2H3
InChIKeyCFPXPUGHKXLPEW-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.62
Rot. Bonds2

About (2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone

(2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone (PubChem CID 103297390) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is (2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
PubChem CID103297390
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name(2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N2CCSCC2C)c1F
InChIInChI=1S/C13H15FN2O3S/c1-8-5-10(16(18)19)6-11(12(8)14)13(17)15-3-4-20-7-9(15)2/h5-6,9H,3-4,7H2,1-2H3
InChIKeyCFPXPUGHKXLPEW-UHFFFAOYSA-N
XLogP2.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.62
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

(2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 107188928
(3,4-dimethylpiperidin-1-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297610
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
(2,2-dimethylthiomorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297613
(5-fluoro-2-hydroxyphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 115299119
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297748
(2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 107030386
2-fluoro-3-methyl-N-(4-methylcyclohexyl)-5-nitrobenzamide
CID 103297073
(2,2-dimethylmorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297173
(2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 81002713
(2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 103297718

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone (CID 103297390) is (2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone is Cc1cc([N+](=O)[O-])cc(C(=O)N2CCSCC2C)c1F.
What is the InChIKey of (2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone?
The InChIKey is CFPXPUGHKXLPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-8-5-10(16(18)19)6-11(12(8)14)13(17)15-3-4-20-7-9(15)2/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of (2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone?
(2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone has a molecular weight of 298.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 103297390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).