2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid

C11H13NO3S — CID 59068768

IUPAC2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid
SMILESCON=C(CSc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C11H13NO3S/c1-8-3-5-9(6-4-8)16-7-10(11(13)14)12-15-2/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyNAIDCOPORFYEFG-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.17
Rot. Bonds5

About 2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid

2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid (PubChem CID 59068768) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid
PubChem CID59068768
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid
SMILESCON=C(CSc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C11H13NO3S/c1-8-3-5-9(6-4-8)16-7-10(11(13)14)12-15-2/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyNAIDCOPORFYEFG-UHFFFAOYSA-N
XLogP2.17
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylethanimine
CID 1471539
(4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione
CID 90854139
trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate
CID 12824427
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
1-(2,6-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylethanone
CID 116810019
5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one
CID 114853994
methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 66066407
N-carbamoyl-2-(4-methylphenyl)sulfanylacetamide
CID 8752877
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid
CID 43237599
4-methyl-1-(4-methylphenyl)sulfanylpentan-2-one
CID 66066545
N-(4-anilinophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 1244966
ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate
CID 135518877

Frequently Asked Questions

What is the IUPAC name of 2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid (CID 59068768) is 2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid is CON=C(CSc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid?
The InChIKey is NAIDCOPORFYEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8-3-5-9(6-4-8)16-7-10(11(13)14)12-15-2/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of 2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid?
2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid has a molecular weight of 239.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyimino-3-(4-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 59068768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).