2-(3-cyanopropylsulfinyl)propanoic acid

C7H11NO3S — CID 60982339

IUPAC2-(3-cyanopropylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)CCCC#N
InChIInChI=1S/C7H11NO3S/c1-6(7(9)10)12(11)5-3-2-4-8/h6H,2-3,5H2,1H3,(H,9,10)
InChIKeyZUNHWWOWJXQNNR-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.51
Rot. Bonds5

About 2-(3-cyanopropylsulfinyl)propanoic acid

2-(3-cyanopropylsulfinyl)propanoic acid (PubChem CID 60982339) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-(3-cyanopropylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-(3-cyanopropylsulfinyl)propanoic acid
PubChem CID60982339
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name2-(3-cyanopropylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)CCCC#N
InChIInChI=1S/C7H11NO3S/c1-6(7(9)10)12(11)5-3-2-4-8/h6H,2-3,5H2,1H3,(H,9,10)
InChIKeyZUNHWWOWJXQNNR-UHFFFAOYSA-N
XLogP0.51
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.51
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 2-(3-cyanopropylsulfinyl)propanoic acid?
The IUPAC name of 2-(3-cyanopropylsulfinyl)propanoic acid (CID 60982339) is 2-(3-cyanopropylsulfinyl)propanoic acid.
What is the SMILES notation for 2-(3-cyanopropylsulfinyl)propanoic acid?
The canonical SMILES for 2-(3-cyanopropylsulfinyl)propanoic acid is CC(C(=O)O)S(=O)CCCC#N.
What is the InChIKey of 2-(3-cyanopropylsulfinyl)propanoic acid?
The InChIKey is ZUNHWWOWJXQNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-6(7(9)10)12(11)5-3-2-4-8/h6H,2-3,5H2,1H3,(H,9,10).
What are the key properties of 2-(3-cyanopropylsulfinyl)propanoic acid?
2-(3-cyanopropylsulfinyl)propanoic acid has a molecular weight of 189.24 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopropylsulfinyl)propanoic acid is sourced from PubChem (CID 60982339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).