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

C11H17NO3S — CID 82239653

IUPAC1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine
SMILESCNCC1(Cc2ccco2)CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO3S/c1-12-8-11(4-6-16(13,14)9-11)7-10-3-2-5-15-10/h2-3,5,12H,4,6-9H2,1H3
InChIKeyMRYGEGRHMSGPAN-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.85
Rot. Bonds4

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

1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine (PubChem CID 82239653) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine
PubChem CID82239653
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine
SMILESCNCC1(Cc2ccco2)CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO3S/c1-12-8-11(4-6-16(13,14)9-11)7-10-3-2-5-15-10/h2-3,5,12H,4,6-9H2,1H3
InChIKeyMRYGEGRHMSGPAN-UHFFFAOYSA-N
XLogP0.85
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine (CID 82239653) is 1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine is CNCC1(Cc2ccco2)CCS(=O)(=O)C1.
What is the InChIKey of 1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine?
The InChIKey is MRYGEGRHMSGPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-12-8-11(4-6-16(13,14)9-11)7-10-3-2-5-15-10/h2-3,5,12H,4,6-9H2,1H3.
What are the key properties of 1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine?
1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine has a molecular weight of 243.33 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethyl)-1,1-dioxothiolan-3-yl]-N-methylmethanamine is sourced from PubChem (CID 82239653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).