3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C12H18NO3PS — CID 145498571

IUPAC3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCC(C)(/C=P/N)COCC1COc2cscc2O1
InChIInChI=1S/C12H18NO3PS/c1-12(2,8-17-13)7-14-3-9-4-15-10-5-18-6-11(10)16-9/h5-6,8-9H,3-4,7,13H2,1-2H3
InChIKeySIGSLYZDBNLBJL-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.55
Rot. Bonds5

About 3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 145498571) has the molecular formula C12H18NO3PS and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID145498571
Molecular FormulaC12H18NO3PS
Molecular Weight287.32 g/mol
Exact Mass287.07
IUPAC Name3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCC(C)(/C=P/N)COCC1COc2cscc2O1
InChIInChI=1S/C12H18NO3PS/c1-12(2,8-17-13)7-14-3-9-4-15-10-5-18-6-11(10)16-9/h5-6,8-9H,3-4,7,13H2,1-2H3
InChIKeySIGSLYZDBNLBJL-UHFFFAOYSA-N
XLogP2.55
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 145498571) is 3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CC(C)(/C=P/N)COCC1COc2cscc2O1.
What is the InChIKey of 3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is SIGSLYZDBNLBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO3PS/c1-12(2,8-17-13)7-14-3-9-4-15-10-5-18-6-11(10)16-9/h5-6,8-9H,3-4,7,13H2,1-2H3.
What are the key properties of 3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 287.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophosphanylidene-2,2-dimethylpropoxy)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 145498571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).