methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate

C22H27NO4S2 — CID 123148016

IUPACmethyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
SMILESCOC(=O)C(=NOS(C)(=O)=Cc1ccc(C(C)(C)C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C22H27NO4S2/c1-16-7-13-19(14-8-16)28-20(21(24)26-5)23-27-29(6,25)15-17-9-11-18(12-10-17)22(2,3)4/h7-15H,1-6H3
InChIKeyXUMQITQXFBPFNA-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.57
Rot. Bonds4

About methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate

methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate (PubChem CID 123148016) has the molecular formula C22H27NO4S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
PubChem CID123148016
Molecular FormulaC22H27NO4S2
Molecular Weight433.60 g/mol
Exact Mass433.14
IUPAC Namemethyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
SMILESCOC(=O)C(=NOS(C)(=O)=Cc1ccc(C(C)(C)C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C22H27NO4S2/c1-16-7-13-19(14-8-16)28-20(21(24)26-5)23-27-29(6,25)15-17-9-11-18(12-10-17)22(2,3)4/h7-15H,1-6H3
InChIKeyXUMQITQXFBPFNA-UHFFFAOYSA-N
XLogP4.57
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123559991
methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
CID 123150272
methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123663829
methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123189311
methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate
CID 123178780
methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
CID 123436601
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
CID 123446378
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
(4-methylphenyl) N-(4-ethenylphenyl)sulfonyloxyethanimidothioate
CID 123648959
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate
CID 134695051

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate (CID 123148016) is methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate is COC(=O)C(=NOS(C)(=O)=Cc1ccc(C(C)(C)C)cc1)Sc1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate?
The InChIKey is XUMQITQXFBPFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S2/c1-16-7-13-19(14-8-16)28-20(21(24)26-5)23-27-29(6,25)15-17-9-11-18(12-10-17)22(2,3)4/h7-15H,1-6H3.
What are the key properties of methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate?
methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate has a molecular weight of 433.60 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 123148016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).