3-(3-cyanopropylsulfinyl)propanoic acid

C7H11NO3S — CID 60982590

IUPAC3-(3-cyanopropylsulfinyl)propanoic acid
SMILESN#CCCCS(=O)CCC(=O)O
InChIInChI=1S/C7H11NO3S/c8-4-1-2-5-12(11)6-3-7(9)10/h1-3,5-6H2,(H,9,10)
InChIKeyAHZNJJBBSWSTCD-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.51
Rot. Bonds6

About 3-(3-cyanopropylsulfinyl)propanoic acid

3-(3-cyanopropylsulfinyl)propanoic acid (PubChem CID 60982590) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-(3-cyanopropylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(3-cyanopropylsulfinyl)propanoic acid
PubChem CID60982590
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name3-(3-cyanopropylsulfinyl)propanoic acid
SMILESN#CCCCS(=O)CCC(=O)O
InChIInChI=1S/C7H11NO3S/c8-4-1-2-5-12(11)6-3-7(9)10/h1-3,5-6H2,(H,9,10)
InChIKeyAHZNJJBBSWSTCD-UHFFFAOYSA-N
XLogP0.51
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 3-(3-cyanopropylsulfinyl)propanoic acid?
The IUPAC name of 3-(3-cyanopropylsulfinyl)propanoic acid (CID 60982590) is 3-(3-cyanopropylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(3-cyanopropylsulfinyl)propanoic acid?
The canonical SMILES for 3-(3-cyanopropylsulfinyl)propanoic acid is N#CCCCS(=O)CCC(=O)O.
What is the InChIKey of 3-(3-cyanopropylsulfinyl)propanoic acid?
The InChIKey is AHZNJJBBSWSTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c8-4-1-2-5-12(11)6-3-7(9)10/h1-3,5-6H2,(H,9,10).
What are the key properties of 3-(3-cyanopropylsulfinyl)propanoic acid?
3-(3-cyanopropylsulfinyl)propanoic acid has a molecular weight of 189.24 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanopropylsulfinyl)propanoic acid is sourced from PubChem (CID 60982590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).