1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide

C10H24N2O3S2 — CID 91094970

IUPAC1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide
SMILESC1CSCSC1.CNOC.CON(C)C(C)=O
InChIInChI=1S/C4H9NO2.C4H8S2.C2H7NO/c1-4(6)5(2)7-3;1-2-5-4-6-3-1;1-3-4-2/h1-3H3;1-4H2;3H,1-2H3
InChIKeyMYQJIQLYEXXYET-UHFFFAOYSA-N
MW284.45 g/mol
LogP1.61
Rot. Bonds2

About 1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide

1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide (PubChem CID 91094970) has the molecular formula C10H24N2O3S2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide
PubChem CID91094970
Molecular FormulaC10H24N2O3S2
Molecular Weight284.45 g/mol
Exact Mass284.12
IUPAC Name1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide
SMILESC1CSCSC1.CNOC.CON(C)C(C)=O
InChIInChI=1S/C4H9NO2.C4H8S2.C2H7NO/c1-4(6)5(2)7-3;1-2-5-4-6-3-1;1-3-4-2/h1-3H3;1-4H2;3H,1-2H3
InChIKeyMYQJIQLYEXXYET-UHFFFAOYSA-N
XLogP1.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide?
The IUPAC name of 1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide (CID 91094970) is 1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide.
What is the SMILES notation for 1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide?
The canonical SMILES for 1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide is C1CSCSC1.CNOC.CON(C)C(C)=O.
What is the InChIKey of 1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide?
The InChIKey is MYQJIQLYEXXYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.C4H8S2.C2H7NO/c1-4(6)5(2)7-3;1-2-5-4-6-3-1;1-3-4-2/h1-3H3;1-4H2;3H,1-2H3.
What are the key properties of 1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide?
1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide has a molecular weight of 284.45 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiane;N-methoxymethanamine;N-methoxy-N-methylacetamide is sourced from PubChem (CID 91094970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).