2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid

C11H21NO2S — CID 79947141

IUPAC2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid
SMILESCC(N)C1(CC(=O)O)CSCC(C)(C)C1
InChIInChI=1S/C11H21NO2S/c1-8(12)11(4-9(13)14)5-10(2,3)6-15-7-11/h8H,4-7,12H2,1-3H3,(H,13,14)
InChIKeyMYPTWKIZQBQMDG-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.96
Rot. Bonds3

About 2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid

2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid (PubChem CID 79947141) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid
PubChem CID79947141
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid
SMILESCC(N)C1(CC(=O)O)CSCC(C)(C)C1
InChIInChI=1S/C11H21NO2S/c1-8(12)11(4-9(13)14)5-10(2,3)6-15-7-11/h8H,4-7,12H2,1-3H3,(H,13,14)
InChIKeyMYPTWKIZQBQMDG-UHFFFAOYSA-N
XLogP1.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid?
The IUPAC name of 2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid (CID 79947141) is 2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid?
The canonical SMILES for 2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid is CC(N)C1(CC(=O)O)CSCC(C)(C)C1.
What is the InChIKey of 2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid?
The InChIKey is MYPTWKIZQBQMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8(12)11(4-9(13)14)5-10(2,3)6-15-7-11/h8H,4-7,12H2,1-3H3,(H,13,14).
What are the key properties of 2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid?
2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid has a molecular weight of 231.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid is sourced from PubChem (CID 79947141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).