3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid

C9H15NO3S — CID 64916154

IUPAC3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid
SMILESCC(CS(=O)CCCCC#N)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-8(9(11)12)7-14(13)6-4-2-3-5-10/h8H,2-4,6-7H2,1H3,(H,11,12)
InChIKeyCHMCALZFXSXKHZ-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.15
Rot. Bonds7

About 3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid

3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid (PubChem CID 64916154) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid
PubChem CID64916154
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid
SMILESCC(CS(=O)CCCCC#N)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-8(9(11)12)7-14(13)6-4-2-3-5-10/h8H,2-4,6-7H2,1H3,(H,11,12)
InChIKeyCHMCALZFXSXKHZ-UHFFFAOYSA-N
XLogP1.15
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid (CID 64916154) is 3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid is CC(CS(=O)CCCCC#N)C(=O)O.
What is the InChIKey of 3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid?
The InChIKey is CHMCALZFXSXKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-8(9(11)12)7-14(13)6-4-2-3-5-10/h8H,2-4,6-7H2,1H3,(H,11,12).
What are the key properties of 3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid?
3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid has a molecular weight of 217.29 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanobutylsulfinyl)-2-methylpropanoic acid is sourced from PubChem (CID 64916154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).