diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate

C15H19NO4S — CID 90954669

IUPACdiethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate
SMILES[H]/N=C(/c1ccccc1SC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H19NO4S/c1-4-19-14(17)12(15(18)20-5-2)13(16)10-8-6-7-9-11(10)21-3/h6-9,12,16H,4-5H2,1-3H3/b16-13-
InChIKeyONYPDPIPZDLEJX-SSZFMOIBSA-N
MW309.39 g/mol
LogP2.52
Rot. Bonds7

About diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate

diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate (PubChem CID 90954669) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate
PubChem CID90954669
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namediethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate
SMILES[H]/N=C(/c1ccccc1SC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H19NO4S/c1-4-19-14(17)12(15(18)20-5-2)13(16)10-8-6-7-9-11(10)21-3/h6-9,12,16H,4-5H2,1-3H3/b16-13-
InChIKeyONYPDPIPZDLEJX-SSZFMOIBSA-N
XLogP2.52
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
diethyl 2-(2-methylsulfanylanilino)propanedioate
CID 15142020
ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate
CID 70458532
2-propylpentyl 2-methylsulfanylbenzoate
CID 91724978
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
diethyl 2-propylpropanedioate;2-methylsulfanylphenol
CID 174285868
N-butyl-2-methylsulfanylbenzamide
CID 59510338
N-[(2R)-2-(ethylamino)propyl]-2-methylsulfanylbenzamide
CID 120650563
2-methyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 19361702
2-methylsulfanylbenzoate
CID 6932478
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate?
The IUPAC name of diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate (CID 90954669) is diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate?
The canonical SMILES for diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate is [H]/N=C(/c1ccccc1SC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate?
The InChIKey is ONYPDPIPZDLEJX-SSZFMOIBSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-19-14(17)12(15(18)20-5-2)13(16)10-8-6-7-9-11(10)21-3/h6-9,12,16H,4-5H2,1-3H3/b16-13-.
What are the key properties of diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate?
diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate has a molecular weight of 309.39 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate is sourced from PubChem (CID 90954669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).