ethyl 5-hydroxy-3-sulfanylidenepentanoate

C7H12O3S — CID 23459388

IUPACethyl 5-hydroxy-3-sulfanylidenepentanoate
SMILESCCOC(=O)CC(=S)CCO
InChIInChI=1S/C7H12O3S/c1-2-10-7(9)5-6(11)3-4-8/h8H,2-5H2,1H3
InChIKeyXXRGWNZERFRTCM-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.69
Rot. Bonds5

About ethyl 5-hydroxy-3-sulfanylidenepentanoate

ethyl 5-hydroxy-3-sulfanylidenepentanoate (PubChem CID 23459388) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl 5-hydroxy-3-sulfanylidenepentanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3-sulfanylidenepentanoate
PubChem CID23459388
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl 5-hydroxy-3-sulfanylidenepentanoate
SMILESCCOC(=O)CC(=S)CCO
InChIInChI=1S/C7H12O3S/c1-2-10-7(9)5-6(11)3-4-8/h8H,2-5H2,1H3
InChIKeyXXRGWNZERFRTCM-UHFFFAOYSA-N
XLogP0.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

ethyl 3-hydroxypropanoate
CID 160663371
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
acetic acid;ethyl 3-hydroxypropanoate
CID 18372917
dichloromethane;ethyl 3-hydroxypropanoate
CID 22030839
cyclohexane;ethyl 3-hydroxypropanoate
CID 66723780
(ethyl 3-hydroxypropanoate);hexane
CID 173284299
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
acetonitrile;ethyl 3-hydroxypropanoate
CID 22990060
ethyl 3-hydroxypropanoate;heptane
CID 18415145
ethyl 3-hydroxypropanoate;propyl 3-hydroxypropanoate
CID 161440324

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3-sulfanylidenepentanoate?
The IUPAC name of ethyl 5-hydroxy-3-sulfanylidenepentanoate (CID 23459388) is ethyl 5-hydroxy-3-sulfanylidenepentanoate.
What is the SMILES notation for ethyl 5-hydroxy-3-sulfanylidenepentanoate?
The canonical SMILES for ethyl 5-hydroxy-3-sulfanylidenepentanoate is CCOC(=O)CC(=S)CCO.
What is the InChIKey of ethyl 5-hydroxy-3-sulfanylidenepentanoate?
The InChIKey is XXRGWNZERFRTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-10-7(9)5-6(11)3-4-8/h8H,2-5H2,1H3.
What are the key properties of ethyl 5-hydroxy-3-sulfanylidenepentanoate?
ethyl 5-hydroxy-3-sulfanylidenepentanoate has a molecular weight of 176.24 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3-sulfanylidenepentanoate is sourced from PubChem (CID 23459388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).