ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate

C16H16N2O4S — CID 163986844

IUPACethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate
SMILESCCOC(=O)COc1cc(Sc2cccc(N)c2)ccc1N=O
InChIInChI=1S/C16H16N2O4S/c1-2-21-16(19)10-22-15-9-13(6-7-14(15)18-20)23-12-5-3-4-11(17)8-12/h3-9H,2,10,17H2,1H3
InChIKeyTXBXWWXHVLXTBX-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.76
Rot. Bonds7

About ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate

ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate (PubChem CID 163986844) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate
PubChem CID163986844
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Nameethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate
SMILESCCOC(=O)COc1cc(Sc2cccc(N)c2)ccc1N=O
InChIInChI=1S/C16H16N2O4S/c1-2-21-16(19)10-22-15-9-13(6-7-14(15)18-20)23-12-5-3-4-11(17)8-12/h3-9H,2,10,17H2,1H3
InChIKeyTXBXWWXHVLXTBX-UHFFFAOYSA-N
XLogP3.76
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
CID 86633517
ethyl 3-(3-aminophenyl)sulfanylbutanoate
CID 79133925
ethyl 2-(3-amino-2-fluorophenoxy)acetate
CID 141351730
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate
CID 23393974
methyl 2-[5-(hydroxyamino)-2-nitrosophenoxy]acetate
CID 614655
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-(8-ethoxy-2-methylquinolin-4-yl)oxyacetate
CID 66487495
CID 89085606
CID 89085606

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate?
The IUPAC name of ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate (CID 163986844) is ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate?
The canonical SMILES for ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate is CCOC(=O)COc1cc(Sc2cccc(N)c2)ccc1N=O.
What is the InChIKey of ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate?
The InChIKey is TXBXWWXHVLXTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-2-21-16(19)10-22-15-9-13(6-7-14(15)18-20)23-12-5-3-4-11(17)8-12/h3-9H,2,10,17H2,1H3.
What are the key properties of ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate?
ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate has a molecular weight of 332.38 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate is sourced from PubChem (CID 163986844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).