S-ethyl 3-oxobutanethioate

C6H10O2S — CID 538325

IUPACS-ethyl 3-oxobutanethioate
SMILESCCSC(=O)CC(C)=O
InChIInChI=1S/C6H10O2S/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
InChIKeyOMERQNHZTBWLMZ-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.25
Rot. Bonds3

About S-ethyl 3-oxobutanethioate

S-ethyl 3-oxobutanethioate (PubChem CID 538325) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is S-ethyl 3-oxobutanethioate.

Molecular Properties

Compound NameS-ethyl 3-oxobutanethioate
PubChem CID538325
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC NameS-ethyl 3-oxobutanethioate
SMILESCCSC(=O)CC(C)=O
InChIInChI=1S/C6H10O2S/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
InChIKeyOMERQNHZTBWLMZ-UHFFFAOYSA-N
XLogP1.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.25
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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Related Compounds

S-ethyl 2-hydroxyethanethioate
CID 57098490
triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium
CID 90697041
S-[2-(dimethylamino)ethyl] 3-oxobutanethioate
CID 20664905
Lithium pentane-2,4-dione
CID 86735745
pentane;pentane-2,4-dione
CID 91463121
S-butan-2-yl 3-oxobutanethioate
CID 558951
(2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium
CID 71380765
potassium pentane-2,4-dione
CID 19762724
barium(2+);pentane-2,4-dione
CID 23298949
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
CID 87579488
CID 87579488
CID 159548628
CID 159548628

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-oxobutanethioate?
The IUPAC name of S-ethyl 3-oxobutanethioate (CID 538325) is S-ethyl 3-oxobutanethioate.
What is the SMILES notation for S-ethyl 3-oxobutanethioate?
The canonical SMILES for S-ethyl 3-oxobutanethioate is CCSC(=O)CC(C)=O.
What is the InChIKey of S-ethyl 3-oxobutanethioate?
The InChIKey is OMERQNHZTBWLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3.
What are the key properties of S-ethyl 3-oxobutanethioate?
S-ethyl 3-oxobutanethioate has a molecular weight of 146.21 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-oxobutanethioate is sourced from PubChem (CID 538325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).