[[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite

C11H12NO4S- — CID 57238380

IUPAC[[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite
SMILESCC(=O)CC(=NOS(=O)[O-])c1cccc(C)c1
InChIInChI=1S/C11H13NO4S/c1-8-4-3-5-10(6-8)11(7-9(2)13)12-16-17(14)15/h3-6H,7H2,1-2H3,(H,14,15)/p-1
InChIKeyHJEVERRLXOZGBC-UHFFFAOYSA-M
MW254.29 g/mol
LogP1.49
Rot. Bonds5

About [[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite

[[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite (PubChem CID 57238380) has the molecular formula C11H12NO4S- and a molecular weight of 254.29 g/mol. Its IUPAC name is [[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite.

Molecular Properties

Compound Name[[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite
PubChem CID57238380
Molecular FormulaC11H12NO4S-
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name[[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite
SMILESCC(=O)CC(=NOS(=O)[O-])c1cccc(C)c1
InChIInChI=1S/C11H13NO4S/c1-8-4-3-5-10(6-8)11(7-9(2)13)12-16-17(14)15/h3-6H,7H2,1-2H3,(H,14,15)/p-1
InChIKeyHJEVERRLXOZGBC-UHFFFAOYSA-M
XLogP1.49
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-methylsulfinylbenzamide
CID 122549811
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CID 134385929
N-(3-acetamidophenyl)-3-methylbenzamide
CID 766081
ethane;2-[(E)-1-(3-methylphenyl)ethylideneamino]oxyethanamine
CID 144576154
(2Z)-2-ethoxyimino-2-(3-methylphenyl)ethanethiol;propane
CID 142869456
bis(3-methylphenyl)methanone
CID 17848
(3-methylphenyl)-methylsulfinylmethanone
CID 87156160
1-(3-methylphenyl)-N-prop-2-enoxypropan-1-imine
CID 173346929
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
1-(3-methylphenyl)butan-1-one
CID 4304992
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550

Frequently Asked Questions

What is the IUPAC name of [[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite?
The IUPAC name of [[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite (CID 57238380) is [[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite.
What is the SMILES notation for [[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite?
The canonical SMILES for [[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite is CC(=O)CC(=NOS(=O)[O-])c1cccc(C)c1.
What is the InChIKey of [[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite?
The InChIKey is HJEVERRLXOZGBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO4S/c1-8-4-3-5-10(6-8)11(7-9(2)13)12-16-17(14)15/h3-6H,7H2,1-2H3,(H,14,15)/p-1.
What are the key properties of [[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite?
[[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite has a molecular weight of 254.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(3-methylphenyl)-3-oxobutylidene]amino] sulfite is sourced from PubChem (CID 57238380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).