2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid

C8H16O4S — CID 83224260

IUPAC2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid
SMILESCSCCC(OCCCO)C(=O)O
InChIInChI=1S/C8H16O4S/c1-13-6-3-7(8(10)11)12-5-2-4-9/h7,9H,2-6H2,1H3,(H,10,11)
InChIKeyYWAOMDMYGMXVMR-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.59
Rot. Bonds8

About 2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid

2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid (PubChem CID 83224260) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid
PubChem CID83224260
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid
SMILESCSCCC(OCCCO)C(=O)O
InChIInChI=1S/C8H16O4S/c1-13-6-3-7(8(10)11)12-5-2-4-9/h7,9H,2-6H2,1H3,(H,10,11)
InChIKeyYWAOMDMYGMXVMR-UHFFFAOYSA-N
XLogP0.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxypropoxy)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid (CID 83224260) is 2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid is CSCCC(OCCCO)C(=O)O.
What is the InChIKey of 2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid?
The InChIKey is YWAOMDMYGMXVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-13-6-3-7(8(10)11)12-5-2-4-9/h7,9H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid?
2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid has a molecular weight of 208.28 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 83224260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).