3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid

C7H14O4S — CID 82775924

IUPAC3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid
SMILESCOCCSCC(O)CC(=O)O
InChIInChI=1S/C7H14O4S/c1-11-2-3-12-5-6(8)4-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
InChIKeyBJRCNUUCCVTARR-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.20
Rot. Bonds7

About 3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid

3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid (PubChem CID 82775924) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid
PubChem CID82775924
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid
SMILESCOCCSCC(O)CC(=O)O
InChIInChI=1S/C7H14O4S/c1-11-2-3-12-5-6(8)4-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
InChIKeyBJRCNUUCCVTARR-UHFFFAOYSA-N
XLogP0.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid
CID 82777991
(3S)-3-hydroxy-4-methoxybutanoic acid
CID 124506936
3-[2-(2-methoxyethoxy)ethylsulfanyl]propane-1,2-diol
CID 79682128
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
1-(2-methoxyethylsulfanyl)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992328
2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid
CID 63098782
(2R)-1-(2-methoxyethylsulfanyl)propan-2-amine
CID 104889147
1-methoxy-3-(3-methoxypropylsulfanyl)propan-2-ol
CID 63930065
3-hydroxy-4-(4-methoxybutan-2-ylamino)butanoic acid
CID 103254890
methyl 3-[2-hydroxy-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]sulfanylpropanoate
CID 157247547
3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid
CID 107746256

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid?
The IUPAC name of 3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid (CID 82775924) is 3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid is COCCSCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid?
The InChIKey is BJRCNUUCCVTARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-11-2-3-12-5-6(8)4-7(9)10/h6,8H,2-5H2,1H3,(H,9,10).
What are the key properties of 3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid?
3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid has a molecular weight of 194.25 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid is sourced from PubChem (CID 82775924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).