4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid

C9H18O4S — CID 104881874

IUPAC4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid
SMILESCCSCCC(OCCCO)C(=O)O
InChIInChI=1S/C9H18O4S/c1-2-14-7-4-8(9(11)12)13-6-3-5-10/h8,10H,2-7H2,1H3,(H,11,12)
InChIKeyVVLGZAFLUSQXFO-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.98
Rot. Bonds9

About 4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid

4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid (PubChem CID 104881874) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid
PubChem CID104881874
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid
SMILESCCSCCC(OCCCO)C(=O)O
InChIInChI=1S/C9H18O4S/c1-2-14-7-4-8(9(11)12)13-6-3-5-10/h8,10H,2-7H2,1H3,(H,11,12)
InChIKeyVVLGZAFLUSQXFO-UHFFFAOYSA-N
XLogP0.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.98
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 4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid?
The IUPAC name of 4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid (CID 104881874) is 4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid.
What is the SMILES notation for 4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid?
The canonical SMILES for 4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid is CCSCCC(OCCCO)C(=O)O.
What is the InChIKey of 4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid?
The InChIKey is VVLGZAFLUSQXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-2-14-7-4-8(9(11)12)13-6-3-5-10/h8,10H,2-7H2,1H3,(H,11,12).
What are the key properties of 4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid?
4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid has a molecular weight of 222.31 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid is sourced from PubChem (CID 104881874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).