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

C12H23NO4S — CID 117169128

IUPAC2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine
SMILESCC1(CC2CCCCS2(=O)=O)OCC(CCN)O1
InChIInChI=1S/C12H23NO4S/c1-12(16-9-10(17-12)5-6-13)8-11-4-2-3-7-18(11,14)15/h10-11H,2-9,13H2,1H3
InChIKeyQDACXFKXBWKFMX-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.82
Rot. Bonds4

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

2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine (PubChem CID 117169128) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine
PubChem CID117169128
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine
SMILESCC1(CC2CCCCS2(=O)=O)OCC(CCN)O1
InChIInChI=1S/C12H23NO4S/c1-12(16-9-10(17-12)5-6-13)8-11-4-2-3-7-18(11,14)15/h10-11H,2-9,13H2,1H3
InChIKeyQDACXFKXBWKFMX-UHFFFAOYSA-N
XLogP0.82
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine?
The IUPAC name of 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine (CID 117169128) is 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine.
What is the SMILES notation for 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine?
The canonical SMILES for 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine is CC1(CC2CCCCS2(=O)=O)OCC(CCN)O1.
What is the InChIKey of 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine?
The InChIKey is QDACXFKXBWKFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-12(16-9-10(17-12)5-6-13)8-11-4-2-3-7-18(11,14)15/h10-11H,2-9,13H2,1H3.
What are the key properties of 2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine?
2-[2-[(1,1-dioxothian-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine has a molecular weight of 277.39 g/mol, XLogP of 0.82, 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-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]ethanamine is sourced from PubChem (CID 117169128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).