S-ethyl 3-oxopentanethioate

C7H12O2S — CID 10702111

IUPACS-ethyl 3-oxopentanethioate
SMILESCCSC(=O)CC(=O)CC
InChIInChI=1S/C7H12O2S/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3
InChIKeyALKOPSULZMKZOK-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.64
Rot. Bonds4

About S-ethyl 3-oxopentanethioate

S-ethyl 3-oxopentanethioate (PubChem CID 10702111) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is S-ethyl 3-oxopentanethioate.

Molecular Properties

Compound NameS-ethyl 3-oxopentanethioate
PubChem CID10702111
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC NameS-ethyl 3-oxopentanethioate
SMILESCCSC(=O)CC(=O)CC
InChIInChI=1S/C7H12O2S/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3
InChIKeyALKOPSULZMKZOK-UHFFFAOYSA-N
XLogP1.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-oxopentanethioate?
The IUPAC name of S-ethyl 3-oxopentanethioate (CID 10702111) is S-ethyl 3-oxopentanethioate.
What is the SMILES notation for S-ethyl 3-oxopentanethioate?
The canonical SMILES for S-ethyl 3-oxopentanethioate is CCSC(=O)CC(=O)CC.
What is the InChIKey of S-ethyl 3-oxopentanethioate?
The InChIKey is ALKOPSULZMKZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3.
What are the key properties of S-ethyl 3-oxopentanethioate?
S-ethyl 3-oxopentanethioate has a molecular weight of 160.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-oxopentanethioate is sourced from PubChem (CID 10702111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).