1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine

C12H19NO3S — CID 64906824

IUPAC1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(C)oc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO3S/c1-8-6-11(9(2)16-8)12(13-3)10-4-5-17(14,15)7-10/h6,10,12-13H,4-5,7H2,1-3H3
InChIKeyIXYQBAUAZNSNNY-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.59
Rot. Bonds3

About 1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine

1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine (PubChem CID 64906824) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
PubChem CID64906824
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
SMILESCNC(c1cc(C)oc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO3S/c1-8-6-11(9(2)16-8)12(13-3)10-4-5-17(14,15)7-10/h6,10,12-13H,4-5,7H2,1-3H3
InChIKeyIXYQBAUAZNSNNY-UHFFFAOYSA-N
XLogP1.59
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915593
1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 113289751
1-(2,5-dimethylfuran-3-yl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
CID 105014197
1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 116821427
1-(1,1-dioxothiolan-3-yl)-1-(furan-3-yl)-N-methylmethanamine
CID 115336729
1-(cyclopenten-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64904121
1-(1,1-dioxothiolan-3-yl)-N-methyl-1-pyrimidin-5-ylmethanamine
CID 115336731
1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine
CID 113461746
1-(5-bromo-4-chlorothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 80530948
1-(4-cyclopropyloxyphenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 114519704
1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 115336746
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 107293620

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine (CID 64906824) is 1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine is CNC(c1cc(C)oc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine?
The InChIKey is IXYQBAUAZNSNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8-6-11(9(2)16-8)12(13-3)10-4-5-17(14,15)7-10/h6,10,12-13H,4-5,7H2,1-3H3.
What are the key properties of 1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine?
1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine has a molecular weight of 257.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine is sourced from PubChem (CID 64906824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).