1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone

C13H13F3N2O5S2 — CID 1167291

IUPAC1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone
SMILESO=C(CSc1ccc(S(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C13H13F3N2O5S2/c14-13(15,16)25(22)9-1-2-11(10(7-9)18(20)21)24-8-12(19)17-3-5-23-6-4-17/h1-2,7H,3-6,8H2
InChIKeyCGLKRZLSALCOLY-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.17
Rot. Bonds5

About 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone

1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone (PubChem CID 1167291) has the molecular formula C13H13F3N2O5S2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone
PubChem CID1167291
Molecular FormulaC13H13F3N2O5S2
Molecular Weight398.38 g/mol
Exact Mass398.02
IUPAC Name1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone
SMILESO=C(CSc1ccc(S(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C13H13F3N2O5S2/c14-13(15,16)25(22)9-1-2-11(10(7-9)18(20)21)24-8-12(19)17-3-5-23-6-4-17/h1-2,7H,3-6,8H2
InChIKeyCGLKRZLSALCOLY-UHFFFAOYSA-N
XLogP2.17
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone?
The IUPAC name of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone (CID 1167291) is 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone is O=C(CSc1ccc(S(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone?
The InChIKey is CGLKRZLSALCOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O5S2/c14-13(15,16)25(22)9-1-2-11(10(7-9)18(20)21)24-8-12(19)17-3-5-23-6-4-17/h1-2,7H,3-6,8H2.
What are the key properties of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone?
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone has a molecular weight of 398.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfinyl)phenyl]sulfanylethanone is sourced from PubChem (CID 1167291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).