(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone

C18H18N2O4S — CID 134040047

IUPAC(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCOC(c3ccccc3)C2)c1
InChIInChI=1S/C18H18N2O4S/c1-25-14-7-8-16(20(22)23)15(11-14)18(21)19-9-10-24-17(12-19)13-5-3-2-4-6-13/h2-8,11,17H,9-10,12H2,1H3
InChIKeyLFMUFKYFCXUUSV-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.53
Rot. Bonds4

About (5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone

(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone (PubChem CID 134040047) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
PubChem CID134040047
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCOC(c3ccccc3)C2)c1
InChIInChI=1S/C18H18N2O4S/c1-25-14-7-8-16(20(22)23)15(11-14)18(21)19-9-10-24-17(12-19)13-5-3-2-4-6-13/h2-8,11,17H,9-10,12H2,1H3
InChIKeyLFMUFKYFCXUUSV-UHFFFAOYSA-N
XLogP3.53
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.53
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-chloro-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
CID 16894667
4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid
CID 119239841
2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid
CID 119248742
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 120750272
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119411515
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119637375
(4-chloro-2-nitrophenyl)-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 46579200
[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374133
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119540620
[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374136
(2S)-N-(3-nitrophenyl)-2-phenylmorpholine-4-carboxamide
CID 32840083

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone?
The IUPAC name of (5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone (CID 134040047) is (5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone.
What is the SMILES notation for (5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone?
The canonical SMILES for (5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone is CSc1ccc([N+](=O)[O-])c(C(=O)N2CCOC(c3ccccc3)C2)c1.
What is the InChIKey of (5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone?
The InChIKey is LFMUFKYFCXUUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-25-14-7-8-16(20(22)23)15(11-14)18(21)19-9-10-24-17(12-19)13-5-3-2-4-6-13/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of (5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone?
(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone has a molecular weight of 358.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone is sourced from PubChem (CID 134040047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).