2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid

C10H20O4S — CID 66103884

IUPAC2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
SMILESCCOC(CCSCC(C)CO)C(=O)O
InChIInChI=1S/C10H20O4S/c1-3-14-9(10(12)13)4-5-15-7-8(2)6-11/h8-9,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyVWQXIOKDQHTKNW-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.23
Rot. Bonds9

About 2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid

2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid (PubChem CID 66103884) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
PubChem CID66103884
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
SMILESCCOC(CCSCC(C)CO)C(=O)O
InChIInChI=1S/C10H20O4S/c1-3-14-9(10(12)13)4-5-15-7-8(2)6-11/h8-9,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyVWQXIOKDQHTKNW-UHFFFAOYSA-N
XLogP1.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.23
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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Related Compounds

2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid
CID 66103885
2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid
CID 63098782
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 66104100
2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid
CID 63100133
4-bromo-2-ethoxybutanoic acid
CID 174871505
(2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid
CID 54372830
ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate
CID 66105497
(4R)-2-ethoxy-4-methylhexanoic acid
CID 142224466
2-ethoxybutanedioic acid;propane-1,2-diol
CID 87565430
2-ethoxy-4-(oxetan-3-ylsulfanyl)butanoic acid
CID 79325904
2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid
CID 107756090
2-ethoxyicosanoic acid
CID 86106777

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid?
The IUPAC name of 2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid (CID 66103884) is 2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid?
The canonical SMILES for 2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid is CCOC(CCSCC(C)CO)C(=O)O.
What is the InChIKey of 2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid?
The InChIKey is VWQXIOKDQHTKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-3-14-9(10(12)13)4-5-15-7-8(2)6-11/h8-9,11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid?
2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid has a molecular weight of 236.33 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid is sourced from PubChem (CID 66103884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).