2-methyl-2-pentylsulfinylpropanoic acid

C9H18O3S — CID 81229860

IUPAC2-methyl-2-pentylsulfinylpropanoic acid
SMILESCCCCCS(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O3S/c1-4-5-6-7-13(12)9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyMCFBDDLEYJZYNI-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.79
Rot. Bonds6

About 2-methyl-2-pentylsulfinylpropanoic acid

2-methyl-2-pentylsulfinylpropanoic acid (PubChem CID 81229860) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-methyl-2-pentylsulfinylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-pentylsulfinylpropanoic acid
PubChem CID81229860
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2-methyl-2-pentylsulfinylpropanoic acid
SMILESCCCCCS(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O3S/c1-4-5-6-7-13(12)9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyMCFBDDLEYJZYNI-UHFFFAOYSA-N
XLogP1.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-2-pentylsulfinylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid
CID 81229453
2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid
CID 106455747
2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid
CID 81229258
2-methyl-2-octylsulfinylundecane
CID 139841324
2-octylsulfinylbutanoic acid
CID 105355416
2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid
CID 81228339
2-methyl-2-(2-methylpentylsulfinyl)propanoic acid
CID 81227544
2-(ethoxymethylsulfinyl)-2-methylpropanoic acid
CID 81228613
2-butyl-2-methylhexanoic acid
CID 15930803

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-pentylsulfinylpropanoic acid?
The IUPAC name of 2-methyl-2-pentylsulfinylpropanoic acid (CID 81229860) is 2-methyl-2-pentylsulfinylpropanoic acid.
What is the SMILES notation for 2-methyl-2-pentylsulfinylpropanoic acid?
The canonical SMILES for 2-methyl-2-pentylsulfinylpropanoic acid is CCCCCS(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-pentylsulfinylpropanoic acid?
The InChIKey is MCFBDDLEYJZYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-4-5-6-7-13(12)9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11).
What are the key properties of 2-methyl-2-pentylsulfinylpropanoic acid?
2-methyl-2-pentylsulfinylpropanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-pentylsulfinylpropanoic acid is sourced from PubChem (CID 81229860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).