ethyl 4-hydroxy-3-sulfanylidenepentanoate

C7H12O3S — CID 57254459

IUPACethyl 4-hydroxy-3-sulfanylidenepentanoate
SMILESCCOC(=O)CC(=S)C(C)O
InChIInChI=1S/C7H12O3S/c1-3-10-7(9)4-6(11)5(2)8/h5,8H,3-4H2,1-2H3
InChIKeyRRLZAZUOJXWHTO-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.69
Rot. Bonds4

About ethyl 4-hydroxy-3-sulfanylidenepentanoate

ethyl 4-hydroxy-3-sulfanylidenepentanoate (PubChem CID 57254459) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl 4-hydroxy-3-sulfanylidenepentanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3-sulfanylidenepentanoate
PubChem CID57254459
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl 4-hydroxy-3-sulfanylidenepentanoate
SMILESCCOC(=O)CC(=S)C(C)O
InChIInChI=1S/C7H12O3S/c1-3-10-7(9)4-6(11)5(2)8/h5,8H,3-4H2,1-2H3
InChIKeyRRLZAZUOJXWHTO-UHFFFAOYSA-N
XLogP0.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3-sulfanylidenepentanoate?
The IUPAC name of ethyl 4-hydroxy-3-sulfanylidenepentanoate (CID 57254459) is ethyl 4-hydroxy-3-sulfanylidenepentanoate.
What is the SMILES notation for ethyl 4-hydroxy-3-sulfanylidenepentanoate?
The canonical SMILES for ethyl 4-hydroxy-3-sulfanylidenepentanoate is CCOC(=O)CC(=S)C(C)O.
What is the InChIKey of ethyl 4-hydroxy-3-sulfanylidenepentanoate?
The InChIKey is RRLZAZUOJXWHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-10-7(9)4-6(11)5(2)8/h5,8H,3-4H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-3-sulfanylidenepentanoate?
ethyl 4-hydroxy-3-sulfanylidenepentanoate has a molecular weight of 176.24 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3-sulfanylidenepentanoate is sourced from PubChem (CID 57254459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).