1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine

C12H19NO3S — CID 116821427

IUPAC1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine
SMILESCNC(c1ccc(C)o1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19NO3S/c1-9-3-4-11(16-9)12(13-2)10-5-7-17(14,15)8-6-10/h3-4,10,12-13H,5-8H2,1-2H3
InChIKeyDWKPAXULHANHGT-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.67
Rot. Bonds3

About 1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine

1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine (PubChem CID 116821427) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine
PubChem CID116821427
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine
SMILESCNC(c1ccc(C)o1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19NO3S/c1-9-3-4-11(16-9)12(13-2)10-5-7-17(14,15)8-6-10/h3-4,10,12-13H,5-8H2,1-2H3
InChIKeyDWKPAXULHANHGT-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylcyclohexyl)-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 63501939
1-(1,1-dioxothiolan-3-yl)-1-[5-(methoxymethyl)furan-2-yl]-N-methylmethanamine
CID 113461746
1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64906824
1-(1,1-dioxothiolan-3-yl)-1-(furan-3-yl)-N-methylmethanamine
CID 115336729
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-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 113289751
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-(cycloocten-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 106654139
N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
CID 43778640
(1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone
CID 64913805

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine (CID 116821427) is 1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine is CNC(c1ccc(C)o1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine?
The InChIKey is DWKPAXULHANHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9-3-4-11(16-9)12(13-2)10-5-7-17(14,15)8-6-10/h3-4,10,12-13H,5-8H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine?
1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine has a molecular weight of 257.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-N-methyl-1-(5-methylfuran-2-yl)methanamine is sourced from PubChem (CID 116821427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).