ethyl 3-[iodo(sulfanyl)amino]benzoate

C9H10INO2S — CID 88954067

IUPACethyl 3-[iodo(sulfanyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(S)I)c1
InChIInChI=1S/C9H10INO2S/c1-2-13-9(12)7-4-3-5-8(6-7)11(10)14/h3-6,14H,2H2,1H3
InChIKeyASJALOLHIYUWCN-UHFFFAOYSA-N
MW323.16 g/mol
LogP2.86
Rot. Bonds3

About ethyl 3-[iodo(sulfanyl)amino]benzoate

ethyl 3-[iodo(sulfanyl)amino]benzoate (PubChem CID 88954067) has the molecular formula C9H10INO2S and a molecular weight of 323.16 g/mol. Its IUPAC name is ethyl 3-[iodo(sulfanyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[iodo(sulfanyl)amino]benzoate
PubChem CID88954067
Molecular FormulaC9H10INO2S
Molecular Weight323.16 g/mol
Exact Mass322.95
IUPAC Nameethyl 3-[iodo(sulfanyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(S)I)c1
InChIInChI=1S/C9H10INO2S/c1-2-13-9(12)7-4-3-5-8(6-7)11(10)14/h3-6,14H,2H2,1H3
InChIKeyASJALOLHIYUWCN-UHFFFAOYSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[bis(2-hydroxypropyl)amino]benzoate
CID 101317489
diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate
CID 4598629
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-[cyanomethyl(ethyl)amino]benzoate
CID 122156568
ethyl 3-(125I)iodobenzoate
CID 122674762
ethyl 3-[amino(decoxy)amino]benzoate
CID 57312036
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate
CID 100519815
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[iodo(sulfanyl)amino]benzoate?
The IUPAC name of ethyl 3-[iodo(sulfanyl)amino]benzoate (CID 88954067) is ethyl 3-[iodo(sulfanyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[iodo(sulfanyl)amino]benzoate?
The canonical SMILES for ethyl 3-[iodo(sulfanyl)amino]benzoate is CCOC(=O)c1cccc(N(S)I)c1.
What is the InChIKey of ethyl 3-[iodo(sulfanyl)amino]benzoate?
The InChIKey is ASJALOLHIYUWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO2S/c1-2-13-9(12)7-4-3-5-8(6-7)11(10)14/h3-6,14H,2H2,1H3.
What are the key properties of ethyl 3-[iodo(sulfanyl)amino]benzoate?
ethyl 3-[iodo(sulfanyl)amino]benzoate has a molecular weight of 323.16 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[iodo(sulfanyl)amino]benzoate is sourced from PubChem (CID 88954067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).