3-(3,3-dimethylbutylsulfinyl)propanoic acid

C9H18O3S — CID 61481140

IUPAC3-(3,3-dimethylbutylsulfinyl)propanoic acid
SMILESCC(C)(C)CCS(=O)CCC(=O)O
InChIInChI=1S/C9H18O3S/c1-9(2,3)5-7-13(12)6-4-8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyIJJOVVDNXWQVRZ-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.65
Rot. Bonds5

About 3-(3,3-dimethylbutylsulfinyl)propanoic acid

3-(3,3-dimethylbutylsulfinyl)propanoic acid (PubChem CID 61481140) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-(3,3-dimethylbutylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutylsulfinyl)propanoic acid
PubChem CID61481140
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-(3,3-dimethylbutylsulfinyl)propanoic acid
SMILESCC(C)(C)CCS(=O)CCC(=O)O
InChIInChI=1S/C9H18O3S/c1-9(2,3)5-7-13(12)6-4-8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyIJJOVVDNXWQVRZ-UHFFFAOYSA-N
XLogP1.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,3-dimethylbutylsulfinyl)propanoic acid 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 3-(3,3-dimethylbutylsulfinyl)propanoic acid?
The IUPAC name of 3-(3,3-dimethylbutylsulfinyl)propanoic acid (CID 61481140) is 3-(3,3-dimethylbutylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(3,3-dimethylbutylsulfinyl)propanoic acid?
The canonical SMILES for 3-(3,3-dimethylbutylsulfinyl)propanoic acid is CC(C)(C)CCS(=O)CCC(=O)O.
What is the InChIKey of 3-(3,3-dimethylbutylsulfinyl)propanoic acid?
The InChIKey is IJJOVVDNXWQVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-9(2,3)5-7-13(12)6-4-8(10)11/h4-7H2,1-3H3,(H,10,11).
What are the key properties of 3-(3,3-dimethylbutylsulfinyl)propanoic acid?
3-(3,3-dimethylbutylsulfinyl)propanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutylsulfinyl)propanoic acid is sourced from PubChem (CID 61481140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).