2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate

C11H11IN2O2S — CID 176920020

IUPAC2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate
SMILESCc1cc(C#N)cc(C(=O)OCCSI)c1N
InChIInChI=1S/C11H11IN2O2S/c1-7-4-8(6-13)5-9(10(7)14)11(15)16-2-3-17-12/h4-5H,2-3,14H2,1H3
InChIKeyNMUQQEVHGPLKKI-UHFFFAOYSA-N
MW362.19 g/mol
LogP2.69
Rot. Bonds4

About 2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate

2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate (PubChem CID 176920020) has the molecular formula C11H11IN2O2S and a molecular weight of 362.19 g/mol. Its IUPAC name is 2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate.

Molecular Properties

Compound Name2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate
PubChem CID176920020
Molecular FormulaC11H11IN2O2S
Molecular Weight362.19 g/mol
Exact Mass361.96
IUPAC Name2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate
SMILESCc1cc(C#N)cc(C(=O)OCCSI)c1N
InChIInChI=1S/C11H11IN2O2S/c1-7-4-8(6-13)5-9(10(7)14)11(15)16-2-3-17-12/h4-5H,2-3,14H2,1H3
InChIKeyNMUQQEVHGPLKKI-UHFFFAOYSA-N
XLogP2.69
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-amino-5-cyano-3-methylbenzoate
CID 86720219
2-amino-5-cyano-3-methylbenzamide
CID 25156711
2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate
CID 90170257
ethyl 5-cyano-3-hydroxy-2-iodobenzoate
CID 131475255
2-amino-N-tert-butyl-5-cyano-3-methylbenzamide
CID 25156716
ethyl 5-cyano-3-fluoro-2-iodobenzoate
CID 131531973
2-ethoxyethyl 2-amino-3,5-dimethylbenzoate
CID 55178460
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
4-amino-3-hydroxy-5-methylbenzonitrile
CID 131500195
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
CID 131589844
2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid
CID 63102352

Frequently Asked Questions

What is the IUPAC name of 2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate?
The IUPAC name of 2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate (CID 176920020) is 2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate.
What is the SMILES notation for 2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate?
The canonical SMILES for 2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate is Cc1cc(C#N)cc(C(=O)OCCSI)c1N.
What is the InChIKey of 2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate?
The InChIKey is NMUQQEVHGPLKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O2S/c1-7-4-8(6-13)5-9(10(7)14)11(15)16-2-3-17-12/h4-5H,2-3,14H2,1H3.
What are the key properties of 2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate?
2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate has a molecular weight of 362.19 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate is sourced from PubChem (CID 176920020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).