methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate

C21H25NO3S2 — CID 129079363

IUPACmethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate
SMILESCCc1ccc(Sc2ccccc2C(=O)OC)c(/C=N\S(=O)C(C)(C)C)c1
InChIInChI=1S/C21H25NO3S2/c1-6-15-11-12-18(16(13-15)14-22-27(24)21(2,3)4)26-19-10-8-7-9-17(19)20(23)25-5/h7-14H,6H2,1-5H3/b22-14-
InChIKeyHWZIJFDWXQWUPT-HMAPJEAMSA-N
MW403.57 g/mol
LogP5.07
Rot. Bonds6

About methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate

methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate (PubChem CID 129079363) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate
PubChem CID129079363
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
IUPAC Namemethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate
SMILESCCc1ccc(Sc2ccccc2C(=O)OC)c(/C=N\S(=O)C(C)(C)C)c1
InChIInChI=1S/C21H25NO3S2/c1-6-15-11-12-18(16(13-15)14-22-27(24)21(2,3)4)26-19-10-8-7-9-17(19)20(23)25-5/h7-14H,6H2,1-5H3/b22-14-
InChIKeyHWZIJFDWXQWUPT-HMAPJEAMSA-N
XLogP5.07
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate
CID 129078959
ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 130298453
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
N-[(2-ethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 69246123
S-[2-[(E)-tert-butylsulfinyliminomethyl]-4-methylphenyl] ethanethioate
CID 130298368
methyl 2-(2,4-diaminophenyl)sulfanylbenzoate
CID 5298639
methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate
CID 174910956
methyl 4-ethyl-2-ethylsulfanylbenzoate
CID 91876490
methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate
CID 6172332
methyl 2-(ethyldisulfanyl)benzoate
CID 86221327
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate
CID 139661591

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate (CID 129079363) is methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate is CCc1ccc(Sc2ccccc2C(=O)OC)c(/C=N\S(=O)C(C)(C)C)c1.
What is the InChIKey of methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate?
The InChIKey is HWZIJFDWXQWUPT-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H25NO3S2/c1-6-15-11-12-18(16(13-15)14-22-27(24)21(2,3)4)26-19-10-8-7-9-17(19)20(23)25-5/h7-14H,6H2,1-5H3/b22-14-.
What are the key properties of methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate?
methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate has a molecular weight of 403.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate is sourced from PubChem (CID 129079363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).