O-ethyl butanethioate;ethyl 3-hydroxybutanoate

C12H24O4S — CID 175802276

IUPACO-ethyl butanethioate;ethyl 3-hydroxybutanoate
SMILESCCCC(=S)OCC.CCOC(=O)CC(C)O
InChIInChI=1S/C6H12O3.C6H12OS/c1-3-9-6(8)4-5(2)7;1-3-5-6(8)7-4-2/h5,7H,3-4H2,1-2H3;3-5H2,1-2H3
InChIKeyGAKDUXKVROIXBC-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.47
Rot. Bonds6

About O-ethyl butanethioate;ethyl 3-hydroxybutanoate

O-ethyl butanethioate;ethyl 3-hydroxybutanoate (PubChem CID 175802276) has the molecular formula C12H24O4S and a molecular weight of 264.39 g/mol. Its IUPAC name is O-ethyl butanethioate;ethyl 3-hydroxybutanoate.

Molecular Properties

Compound NameO-ethyl butanethioate;ethyl 3-hydroxybutanoate
PubChem CID175802276
Molecular FormulaC12H24O4S
Molecular Weight264.39 g/mol
Exact Mass264.14
IUPAC NameO-ethyl butanethioate;ethyl 3-hydroxybutanoate
SMILESCCCC(=S)OCC.CCOC(=O)CC(C)O
InChIInChI=1S/C6H12O3.C6H12OS/c1-3-9-6(8)4-5(2)7;1-3-5-6(8)7-4-2/h5,7H,3-4H2,1-2H3;3-5H2,1-2H3
InChIKeyGAKDUXKVROIXBC-UHFFFAOYSA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxybutanoate;hexanedioic acid
CID 175499749
ethyl 5-ethoxy-5-sulfanylidenepentanoate
CID 54196447
ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175499793
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
diethyl 3-butanoylpentanedioate
CID 176850619
diethyl 3-hydroxy-2-methylpentanedioate
CID 22022909
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl 4-hydroxy-3-sulfanylidenepentanoate
CID 57254459
ethyl (2S,3S)-2-deuterio-3-hydroxybutanoate
CID 25241073
ethyl 3-[hydroxy(methyl)amino]butanoate
CID 131856293

Frequently Asked Questions

What is the IUPAC name of O-ethyl butanethioate;ethyl 3-hydroxybutanoate?
The IUPAC name of O-ethyl butanethioate;ethyl 3-hydroxybutanoate (CID 175802276) is O-ethyl butanethioate;ethyl 3-hydroxybutanoate.
What is the SMILES notation for O-ethyl butanethioate;ethyl 3-hydroxybutanoate?
The canonical SMILES for O-ethyl butanethioate;ethyl 3-hydroxybutanoate is CCCC(=S)OCC.CCOC(=O)CC(C)O.
What is the InChIKey of O-ethyl butanethioate;ethyl 3-hydroxybutanoate?
The InChIKey is GAKDUXKVROIXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C6H12OS/c1-3-9-6(8)4-5(2)7;1-3-5-6(8)7-4-2/h5,7H,3-4H2,1-2H3;3-5H2,1-2H3.
What are the key properties of O-ethyl butanethioate;ethyl 3-hydroxybutanoate?
O-ethyl butanethioate;ethyl 3-hydroxybutanoate has a molecular weight of 264.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl butanethioate;ethyl 3-hydroxybutanoate is sourced from PubChem (CID 175802276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).