ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate

C18H27NO3S — CID 76779928

IUPACethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate
SMILESCCOC(=O)c1ccc(C(=NS(=O)C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-8-22-16(20)14-11-9-13(10-12-14)15(17(2,3)4)19-23(21)18(5,6)7/h9-12H,8H2,1-7H3
InChIKeyMOCHDQAYUGONFI-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.16
Rot. Bonds4

About ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate

ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate (PubChem CID 76779928) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate
PubChem CID76779928
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nameethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate
SMILESCCOC(=O)c1ccc(C(=NS(=O)C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-8-22-16(20)14-11-9-13(10-12-14)15(17(2,3)4)19-23(21)18(5,6)7/h9-12H,8H2,1-7H3
InChIKeyMOCHDQAYUGONFI-UHFFFAOYSA-N
XLogP4.16
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate?
The IUPAC name of ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate (CID 76779928) is ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate.
What is the SMILES notation for ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate?
The canonical SMILES for ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate is CCOC(=O)c1ccc(C(=NS(=O)C(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate?
The InChIKey is MOCHDQAYUGONFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-8-22-16(20)14-11-9-13(10-12-14)15(17(2,3)4)19-23(21)18(5,6)7/h9-12H,8H2,1-7H3.
What are the key properties of ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate?
ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate has a molecular weight of 337.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(C-tert-butyl-N-tert-butylsulfinylcarbonimidoyl)benzoate is sourced from PubChem (CID 76779928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).