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

C18H19NO4S2 — CID 123559991

IUPACmethyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
SMILESC=S(=O)(ON=C(Sc1ccc(C)cc1)C(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S2/c1-13-5-9-15(10-6-13)24-17(18(20)22-3)19-23-25(4,21)16-11-7-14(2)8-12-16/h5-12H,4H2,1-3H3
InChIKeyYMZHGWRPBXTJLW-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.59
Rot. Bonds4

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

methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate (PubChem CID 123559991) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
PubChem CID123559991
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Namemethyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
SMILESC=S(=O)(ON=C(Sc1ccc(C)cc1)C(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S2/c1-13-5-9-15(10-6-13)24-17(18(20)22-3)19-23-25(4,21)16-11-7-14(2)8-12-16/h5-12H,4H2,1-3H3
InChIKeyYMZHGWRPBXTJLW-UHFFFAOYSA-N
XLogP3.59
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123189311
methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123663829
methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
CID 123150272
methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate
CID 123178780
methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123148016
methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
CID 123436601
ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
CID 123446378
2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate
CID 130416241
(4-methylphenyl) N-(4-ethenylphenyl)sulfonyloxyethanimidothioate
CID 123648959
S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
CID 139607753
methyl N-[(4-methylphenyl)sulfonylamino]carbamate
CID 795389
methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate
CID 134695051

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate (CID 123559991) is methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate is C=S(=O)(ON=C(Sc1ccc(C)cc1)C(=O)OC)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate?
The InChIKey is YMZHGWRPBXTJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-13-5-9-15(10-6-13)24-17(18(20)22-3)19-23-25(4,21)16-11-7-14(2)8-12-16/h5-12H,4H2,1-3H3.
What are the key properties of methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate?
methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate has a molecular weight of 377.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 123559991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).