4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine

C12H15FN2O4S2 — CID 107348358

IUPAC4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H15FN2O4S2/c1-21(18,19)11-8-20-6-5-14(11)7-9-3-2-4-10(12(9)13)15(16)17/h2-4,11H,5-8H2,1H3
InChIKeyDNUMSAYWDIBBOE-UHFFFAOYSA-N
MW334.39 g/mol
LogP1.65
Rot. Bonds4

About 4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine

4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine (PubChem CID 107348358) has the molecular formula C12H15FN2O4S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine
PubChem CID107348358
Molecular FormulaC12H15FN2O4S2
Molecular Weight334.39 g/mol
Exact Mass334.05
IUPAC Name4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H15FN2O4S2/c1-21(18,19)11-8-20-6-5-14(11)7-9-3-2-4-10(12(9)13)15(16)17/h2-4,11H,5-8H2,1H3
InChIKeyDNUMSAYWDIBBOE-UHFFFAOYSA-N
XLogP1.65
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine
CID 107348418
N-[[2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 66384379
(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine
CID 107350328
N-methyl-3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]pyridin-2-amine
CID 66383594
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 107350343
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
3-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylaniline
CID 66384075
2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443984
1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
CID 107350272
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 107348517
[2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-4-fluorophenyl]methanamine
CID 66382144

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine (CID 107348358) is 4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine is CS(=O)(=O)C1CSCCN1Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine?
The InChIKey is DNUMSAYWDIBBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S2/c1-21(18,19)11-8-20-6-5-14(11)7-9-3-2-4-10(12(9)13)15(16)17/h2-4,11H,5-8H2,1H3.
What are the key properties of 4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine?
4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine has a molecular weight of 334.39 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-3-nitrophenyl)methyl]-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 107348358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).