1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine

C11H15NO4S — CID 117396419

IUPAC1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine
SMILESCONCc1ccccc1OC1CS(=O)(=O)C1
InChIInChI=1S/C11H15NO4S/c1-15-12-6-9-4-2-3-5-11(9)16-10-7-17(13,14)8-10/h2-5,10,12H,6-8H2,1H3
InChIKeyWSMZRLSWZCFJRR-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.51
Rot. Bonds5

About 1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine

1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine (PubChem CID 117396419) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine
PubChem CID117396419
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine
SMILESCONCc1ccccc1OC1CS(=O)(=O)C1
InChIInChI=1S/C11H15NO4S/c1-15-12-6-9-4-2-3-5-11(9)16-10-7-17(13,14)8-10/h2-5,10,12H,6-8H2,1H3
InChIKeyWSMZRLSWZCFJRR-UHFFFAOYSA-N
XLogP0.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-1-[2-(thian-4-yloxy)phenyl]methanamine
CID 115005293
3-[2-(1,1-dioxothietan-3-yl)oxyphenyl]propan-1-ol
CID 117394319
N-[[2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]-2-methoxyethanamine
CID 63056655
N-[[2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]-2-methylpropan-1-amine
CID 63056818
2-(1,1-dioxothietan-3-yl)oxyphenol
CID 84680339
1-[2-(difluoromethoxy)phenyl]-N-methoxymethanamine
CID 115280691
1-[2-(cyclopropylmethoxy)phenyl]-N-methoxymethanamine
CID 117296327
3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide
CID 61058893
1-(5-bromo-2-cyclobutyloxyphenyl)-N-methoxymethanamine
CID 117460990
N-cyclopentyloxy-1-(2-methoxyphenyl)methanamine
CID 83229129
N-methoxy-1-[2-(2-methylprop-2-enoxy)phenyl]methanamine
CID 117296323
N-[(2-cyclohexyloxyphenyl)methyl]ethanamine
CID 43277237

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine?
The IUPAC name of 1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine (CID 117396419) is 1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine.
What is the SMILES notation for 1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine?
The canonical SMILES for 1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine is CONCc1ccccc1OC1CS(=O)(=O)C1.
What is the InChIKey of 1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine?
The InChIKey is WSMZRLSWZCFJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-15-12-6-9-4-2-3-5-11(9)16-10-7-17(13,14)8-10/h2-5,10,12H,6-8H2,1H3.
What are the key properties of 1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine?
1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine has a molecular weight of 257.31 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothietan-3-yl)oxyphenyl]-N-methoxymethanamine is sourced from PubChem (CID 117396419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).