2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone

C12H12N2O4S — CID 130429937

IUPAC2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
SMILESO=C(C(=S)N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O4S/c15-11(12(19)13-4-6-18-7-5-13)9-2-1-3-10(8-9)14(16)17/h1-3,8H,4-7H2
InChIKeySQYBUJOWULREBN-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.44
Rot. Bonds3

About 2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone

2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone (PubChem CID 130429937) has the molecular formula C12H12N2O4S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone.

Molecular Properties

Compound Name2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
PubChem CID130429937
Molecular FormulaC12H12N2O4S
Molecular Weight280.30 g/mol
Exact Mass280.05
IUPAC Name2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
SMILESO=C(C(=S)N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O4S/c15-11(12(19)13-4-6-18-7-5-13)9-2-1-3-10(8-9)14(16)17/h1-3,8H,4-7H2
InChIKeySQYBUJOWULREBN-UHFFFAOYSA-N
XLogP1.44
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.44
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
(1Z)-N-(morpholine-4-carbothioyl)-3-nitrobenzenecarboximidoyl chloride
CID 10495429
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate
CID 5367974
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
2-morpholin-4-yl-1-(4-phenylphenyl)-2-sulfanylideneethanone
CID 130430007
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzamide
CID 6073510
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141698

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone?
The IUPAC name of 2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone (CID 130429937) is 2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone.
What is the SMILES notation for 2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone?
The canonical SMILES for 2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone is O=C(C(=S)N1CCOCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone?
The InChIKey is SQYBUJOWULREBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-11(12(19)13-4-6-18-7-5-13)9-2-1-3-10(8-9)14(16)17/h1-3,8H,4-7H2.
What are the key properties of 2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone?
2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone has a molecular weight of 280.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone is sourced from PubChem (CID 130429937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).