methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate

C12H19NO3S — CID 144525219

IUPACmethanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1ON(C)C.CS
InChIInChI=1S/C11H15NO3.CH4S/c1-8-5-6-9(11(13)14-4)10(7-8)15-12(2)3;1-2/h5-7H,1-4H3;2H,1H3
InChIKeyZYVUIAJKKFPMBT-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.18
Rot. Bonds3

About methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate

methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate (PubChem CID 144525219) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate.

Molecular Properties

Compound Namemethanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate
PubChem CID144525219
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Namemethanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1ON(C)C.CS
InChIInChI=1S/C11H15NO3.CH4S/c1-8-5-6-9(11(13)14-4)10(7-8)15-12(2)3;1-2/h5-7H,1-4H3;2H,1H3
InChIKeyZYVUIAJKKFPMBT-UHFFFAOYSA-N
XLogP2.18
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate?
The IUPAC name of methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate (CID 144525219) is methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate.
What is the SMILES notation for methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate?
The canonical SMILES for methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate is COC(=O)c1ccc(C)cc1ON(C)C.CS.
What is the InChIKey of methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate?
The InChIKey is ZYVUIAJKKFPMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.CH4S/c1-8-5-6-9(11(13)14-4)10(7-8)15-12(2)3;1-2/h5-7H,1-4H3;2H,1H3.
What are the key properties of methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate?
methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate has a molecular weight of 257.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate is sourced from PubChem (CID 144525219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).