methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate

C13H13F3N2O4S — CID 58964531

IUPACmethyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(N2CCSCC2)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N2O4S/c1-22-12(19)8-6-11(17-2-4-23-5-3-17)9(13(14,15)16)7-10(8)18(20)21/h6-7H,2-5H2,1H3
InChIKeyIQXPKOVFTQQVHM-UHFFFAOYSA-N
MW350.32 g/mol
LogP2.95
Rot. Bonds3

About methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate

methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate (PubChem CID 58964531) has the molecular formula C13H13F3N2O4S and a molecular weight of 350.32 g/mol. Its IUPAC name is methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
PubChem CID58964531
Molecular FormulaC13H13F3N2O4S
Molecular Weight350.32 g/mol
Exact Mass350.05
IUPAC Namemethyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(N2CCSCC2)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N2O4S/c1-22-12(19)8-6-11(17-2-4-23-5-3-17)9(13(14,15)16)7-10(8)18(20)21/h6-7H,2-5H2,1H3
InChIKeyIQXPKOVFTQQVHM-UHFFFAOYSA-N
XLogP2.95
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.95
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 methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate (CID 58964531) is methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate is COC(=O)c1cc(N2CCSCC2)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate?
The InChIKey is IQXPKOVFTQQVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4S/c1-22-12(19)8-6-11(17-2-4-23-5-3-17)9(13(14,15)16)7-10(8)18(20)21/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate?
methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate has a molecular weight of 350.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 58964531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).