ethyl 5-oxo-2-sulfanylhexanoate

C8H14O3S — CID 173340471

IUPACethyl 5-oxo-2-sulfanylhexanoate
SMILESCCOC(=O)C(S)CCC(C)=O
InChIInChI=1S/C8H14O3S/c1-3-11-8(10)7(12)5-4-6(2)9/h7,12H,3-5H2,1-2H3
InChIKeyLTUXMOUWYPFYEC-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.22
Rot. Bonds5

About ethyl 5-oxo-2-sulfanylhexanoate

ethyl 5-oxo-2-sulfanylhexanoate (PubChem CID 173340471) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is ethyl 5-oxo-2-sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 5-oxo-2-sulfanylhexanoate
PubChem CID173340471
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nameethyl 5-oxo-2-sulfanylhexanoate
SMILESCCOC(=O)C(S)CCC(C)=O
InChIInChI=1S/C8H14O3S/c1-3-11-8(10)7(12)5-4-6(2)9/h7,12H,3-5H2,1-2H3
InChIKeyLTUXMOUWYPFYEC-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2-sulfanylhexanoate?
The IUPAC name of ethyl 5-oxo-2-sulfanylhexanoate (CID 173340471) is ethyl 5-oxo-2-sulfanylhexanoate.
What is the SMILES notation for ethyl 5-oxo-2-sulfanylhexanoate?
The canonical SMILES for ethyl 5-oxo-2-sulfanylhexanoate is CCOC(=O)C(S)CCC(C)=O.
What is the InChIKey of ethyl 5-oxo-2-sulfanylhexanoate?
The InChIKey is LTUXMOUWYPFYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-3-11-8(10)7(12)5-4-6(2)9/h7,12H,3-5H2,1-2H3.
What are the key properties of ethyl 5-oxo-2-sulfanylhexanoate?
ethyl 5-oxo-2-sulfanylhexanoate has a molecular weight of 190.26 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-2-sulfanylhexanoate is sourced from PubChem (CID 173340471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).