S-(3-oxobutan-2-yl) butanethioate

C8H14O2S — CID 537741

IUPACS-(3-oxobutan-2-yl) butanethioate
SMILESCCCC(=O)SC(C)C(C)=O
InChIInChI=1S/C8H14O2S/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3
InChIKeyCDRFJPFRTFLHRR-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.02
Rot. Bonds4

About S-(3-oxobutan-2-yl) butanethioate

S-(3-oxobutan-2-yl) butanethioate (PubChem CID 537741) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is S-(3-oxobutan-2-yl) butanethioate.

Molecular Properties

Compound NameS-(3-oxobutan-2-yl) butanethioate
PubChem CID537741
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC NameS-(3-oxobutan-2-yl) butanethioate
SMILESCCCC(=O)SC(C)C(C)=O
InChIInChI=1S/C8H14O2S/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3
InChIKeyCDRFJPFRTFLHRR-UHFFFAOYSA-N
XLogP2.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-oxobutan-2-yl) butanethioate?
The IUPAC name of S-(3-oxobutan-2-yl) butanethioate (CID 537741) is S-(3-oxobutan-2-yl) butanethioate.
What is the SMILES notation for S-(3-oxobutan-2-yl) butanethioate?
The canonical SMILES for S-(3-oxobutan-2-yl) butanethioate is CCCC(=O)SC(C)C(C)=O.
What is the InChIKey of S-(3-oxobutan-2-yl) butanethioate?
The InChIKey is CDRFJPFRTFLHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3.
What are the key properties of S-(3-oxobutan-2-yl) butanethioate?
S-(3-oxobutan-2-yl) butanethioate has a molecular weight of 174.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxobutan-2-yl) butanethioate is sourced from PubChem (CID 537741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).