2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid

C11H21NO2S — CID 79947492

IUPAC2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CSCC(C)(C)C1
InChIInChI=1S/C11H21NO2S/c1-4-12(6-10(13)14)9-5-11(2,3)8-15-7-9/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyZLLUKBZDSWEYMR-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.92
Rot. Bonds4

About 2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid

2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid (PubChem CID 79947492) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid
PubChem CID79947492
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CSCC(C)(C)C1
InChIInChI=1S/C11H21NO2S/c1-4-12(6-10(13)14)9-5-11(2,3)8-15-7-9/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyZLLUKBZDSWEYMR-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid?
The IUPAC name of 2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid (CID 79947492) is 2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid.
What is the SMILES notation for 2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid?
The canonical SMILES for 2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid is CCN(CC(=O)O)C1CSCC(C)(C)C1.
What is the InChIKey of 2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid?
The InChIKey is ZLLUKBZDSWEYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-4-12(6-10(13)14)9-5-11(2,3)8-15-7-9/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid?
2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid has a molecular weight of 231.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethylthian-3-yl)-ethylamino]acetic acid is sourced from PubChem (CID 79947492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).