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

C12H23NO2S — CID 79947319

IUPAC2-[3-(2-aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid
SMILESCC1(C)CSCC(CC(=O)O)(C(C)(C)N)C1
InChIInChI=1S/C12H23NO2S/c1-10(2)6-12(5-9(14)15,8-16-7-10)11(3,4)13/h5-8,13H2,1-4H3,(H,14,15)
InChIKeyUOOQVHIKRWRWCT-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.35
Rot. Bonds3

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

2-[3-(2-aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid (PubChem CID 79947319) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-[3-(2-aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid
PubChem CID79947319
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-[3-(2-aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid
SMILESCC1(C)CSCC(CC(=O)O)(C(C)(C)N)C1
InChIInChI=1S/C12H23NO2S/c1-10(2)6-12(5-9(14)15,8-16-7-10)11(3,4)13/h5-8,13H2,1-4H3,(H,14,15)
InChIKeyUOOQVHIKRWRWCT-UHFFFAOYSA-N
XLogP2.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.35
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)-5,5-dimethylthian-3-yl]acetic acid?
The IUPAC name of 2-[3-(2-aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid (CID 79947319) is 2-[3-(2-aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid?
The canonical SMILES for 2-[3-(2-aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid is CC1(C)CSCC(CC(=O)O)(C(C)(C)N)C1.
What is the InChIKey of 2-[3-(2-aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid?
The InChIKey is UOOQVHIKRWRWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10(2)6-12(5-9(14)15,8-16-7-10)11(3,4)13/h5-8,13H2,1-4H3,(H,14,15).
What are the key properties of 2-[3-(2-aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid?
2-[3-(2-aminopropan-2-yl)-5,5-dimethylthian-3-yl]acetic acid has a molecular weight of 245.39 g/mol, XLogP of 2.35, 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)-5,5-dimethylthian-3-yl]acetic acid is sourced from PubChem (CID 79947319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).