1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine

C12H19NO4S — CID 113461746

IUPAC1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine
SMILESCNC(c1ccc(COC)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO4S/c1-13-12(9-5-6-18(14,15)8-9)11-4-3-10(17-11)7-16-2/h3-4,9,12-13H,5-8H2,1-2H3
InChIKeyYMSSBCNGHVKUJJ-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.12
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine

1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine (PubChem CID 113461746) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine
PubChem CID113461746
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine
SMILESCNC(c1ccc(COC)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO4S/c1-13-12(9-5-6-18(14,15)8-9)11-4-3-10(17-11)7-16-2/h3-4,9,12-13H,5-8H2,1-2H3
InChIKeyYMSSBCNGHVKUJJ-UHFFFAOYSA-N
XLogP1.12
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 116821427
1-(2,2-dimethylcyclohexyl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine
CID 107178220
1-(1,1-dioxothiolan-3-yl)-1-(furan-3-yl)-N-methylmethanamine
CID 115336729
1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64906824
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-(1,1-dioxothiolan-3-yl)-1-(6-methoxy-3-pyridinyl)-N-methylmethanamine
CID 114938191
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-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 107293620
1-(cycloocten-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 106654139
1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114659431

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine (CID 113461746) is 1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine is CNC(c1ccc(COC)o1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine?
The InChIKey is YMSSBCNGHVKUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-13-12(9-5-6-18(14,15)8-9)11-4-3-10(17-11)7-16-2/h3-4,9,12-13H,5-8H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine?
1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine has a molecular weight of 273.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine is sourced from PubChem (CID 113461746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).