3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid

C8H13NO3S — CID 64913951

IUPAC3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid
SMILESCC(CS(=O)CCCC#N)C(=O)O
InChIInChI=1S/C8H13NO3S/c1-7(8(10)11)6-13(12)5-3-2-4-9/h7H,2-3,5-6H2,1H3,(H,10,11)
InChIKeyUPZPERYYWABHLD-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.76
Rot. Bonds6

About 3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid

3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid (PubChem CID 64913951) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid
PubChem CID64913951
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid
SMILESCC(CS(=O)CCCC#N)C(=O)O
InChIInChI=1S/C8H13NO3S/c1-7(8(10)11)6-13(12)5-3-2-4-9/h7H,2-3,5-6H2,1H3,(H,10,11)
InChIKeyUPZPERYYWABHLD-UHFFFAOYSA-N
XLogP0.76
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.76
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)-2-methylpropanoic acid?
The IUPAC name of 3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid (CID 64913951) is 3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid is CC(CS(=O)CCCC#N)C(=O)O.
What is the InChIKey of 3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid?
The InChIKey is UPZPERYYWABHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-7(8(10)11)6-13(12)5-3-2-4-9/h7H,2-3,5-6H2,1H3,(H,10,11).
What are the key properties of 3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid?
3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid has a molecular weight of 203.26 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanopropylsulfinyl)-2-methylpropanoic acid is sourced from PubChem (CID 64913951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).