2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine

C11H21NO4S — CID 117169224

IUPAC2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine
SMILESNCCC1COC(CC2CCCS(=O)(=O)C2)O1
InChIInChI=1S/C11H21NO4S/c12-4-3-10-7-15-11(16-10)6-9-2-1-5-17(13,14)8-9/h9-11H,1-8,12H2
InChIKeyXPKULROVPIBIIL-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.29
Rot. Bonds4

About 2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine

2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine (PubChem CID 117169224) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine
PubChem CID117169224
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine
SMILESNCCC1COC(CC2CCCS(=O)(=O)C2)O1
InChIInChI=1S/C11H21NO4S/c12-4-3-10-7-15-11(16-10)6-9-2-1-5-17(13,14)8-9/h9-11H,1-8,12H2
InChIKeyXPKULROVPIBIIL-UHFFFAOYSA-N
XLogP0.29
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine?
The IUPAC name of 2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine (CID 117169224) is 2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine.
What is the SMILES notation for 2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine?
The canonical SMILES for 2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine is NCCC1COC(CC2CCCS(=O)(=O)C2)O1.
What is the InChIKey of 2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine?
The InChIKey is XPKULROVPIBIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c12-4-3-10-7-15-11(16-10)6-9-2-1-5-17(13,14)8-9/h9-11H,1-8,12H2.
What are the key properties of 2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine?
2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine has a molecular weight of 263.36 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-dioxolan-4-yl]ethanamine is sourced from PubChem (CID 117169224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).