2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid

C11H21NO2S — CID 79951992

IUPAC2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid
SMILESCC1SCCCC1(CC(=O)O)C(C)(C)N
InChIInChI=1S/C11H21NO2S/c1-8-11(7-9(13)14,10(2,3)12)5-4-6-15-8/h8H,4-7,12H2,1-3H3,(H,13,14)
InChIKeyUZSTZUCJLZYJQJ-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.10
Rot. Bonds3

About 2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid

2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid (PubChem CID 79951992) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid
PubChem CID79951992
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid
SMILESCC1SCCCC1(CC(=O)O)C(C)(C)N
InChIInChI=1S/C11H21NO2S/c1-8-11(7-9(13)14,10(2,3)12)5-4-6-15-8/h8H,4-7,12H2,1-3H3,(H,13,14)
InChIKeyUZSTZUCJLZYJQJ-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid?
The IUPAC name of 2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid (CID 79951992) is 2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid?
The canonical SMILES for 2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid is CC1SCCCC1(CC(=O)O)C(C)(C)N.
What is the InChIKey of 2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid?
The InChIKey is UZSTZUCJLZYJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8-11(7-9(13)14,10(2,3)12)5-4-6-15-8/h8H,4-7,12H2,1-3H3,(H,13,14).
What are the key properties of 2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid?
2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid has a molecular weight of 231.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminopropan-2-yl)-2-methylthian-3-yl]acetic acid is sourced from PubChem (CID 79951992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).