methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate

C20H23NO3S2 — CID 129078959

IUPACmethyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C)cccc1/C=N/S(=O)C(C)(C)C
InChIInChI=1S/C20H23NO3S2/c1-14-9-8-10-15(13-21-26(23)20(2,3)4)18(14)25-17-12-7-6-11-16(17)19(22)24-5/h6-13H,1-5H3/b21-13+
InChIKeyMGFKDUSXXRBMCJ-FYJGNVAPSA-N
MW389.54 g/mol
LogP4.81
Rot. Bonds5

About methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate

methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate (PubChem CID 129078959) has the molecular formula C20H23NO3S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate
PubChem CID129078959
Molecular FormulaC20H23NO3S2
Molecular Weight389.54 g/mol
Exact Mass389.11
IUPAC Namemethyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C)cccc1/C=N/S(=O)C(C)(C)C
InChIInChI=1S/C20H23NO3S2/c1-14-9-8-10-15(13-21-26(23)20(2,3)4)18(14)25-17-12-7-6-11-16(17)19(22)24-5/h6-13H,1-5H3/b21-13+
InChIKeyMGFKDUSXXRBMCJ-FYJGNVAPSA-N
XLogP4.81
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.81
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-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate
CID 129079363
ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 130298453
(NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666415
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 102282577
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
N-[(3-chloro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337639
N-[(2-ethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 69246123
methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
CID 22922977
(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 25186191
methyl 2-(3-formylphenyl)sulfanylbenzoate
CID 139661372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate (CID 129078959) is methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(C)cccc1/C=N/S(=O)C(C)(C)C.
What is the InChIKey of methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate?
The InChIKey is MGFKDUSXXRBMCJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H23NO3S2/c1-14-9-8-10-15(13-21-26(23)20(2,3)4)18(14)25-17-12-7-6-11-16(17)19(22)24-5/h6-13H,1-5H3/b21-13+.
What are the key properties of methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate?
methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate has a molecular weight of 389.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate is sourced from PubChem (CID 129078959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).