S-(3-oxopent-4-enyl) butanethioate

C9H14O2S — CID 139751797

IUPACS-(3-oxopent-4-enyl) butanethioate
SMILESC=CC(=O)CCSC(=O)CCC
InChIInChI=1S/C9H14O2S/c1-3-5-9(11)12-7-6-8(10)4-2/h4H,2-3,5-7H2,1H3
InChIKeyDSSTUNLNFBYXAJ-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.19
Rot. Bonds6

About S-(3-oxopent-4-enyl) butanethioate

S-(3-oxopent-4-enyl) butanethioate (PubChem CID 139751797) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is S-(3-oxopent-4-enyl) butanethioate.

Molecular Properties

Compound NameS-(3-oxopent-4-enyl) butanethioate
PubChem CID139751797
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC NameS-(3-oxopent-4-enyl) butanethioate
SMILESC=CC(=O)CCSC(=O)CCC
InChIInChI=1S/C9H14O2S/c1-3-5-9(11)12-7-6-8(10)4-2/h4H,2-3,5-7H2,1H3
InChIKeyDSSTUNLNFBYXAJ-UHFFFAOYSA-N
XLogP2.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(3-oxopent-4-enyl) butanethioate?
The IUPAC name of S-(3-oxopent-4-enyl) butanethioate (CID 139751797) is S-(3-oxopent-4-enyl) butanethioate.
What is the SMILES notation for S-(3-oxopent-4-enyl) butanethioate?
The canonical SMILES for S-(3-oxopent-4-enyl) butanethioate is C=CC(=O)CCSC(=O)CCC.
What is the InChIKey of S-(3-oxopent-4-enyl) butanethioate?
The InChIKey is DSSTUNLNFBYXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-3-5-9(11)12-7-6-8(10)4-2/h4H,2-3,5-7H2,1H3.
What are the key properties of S-(3-oxopent-4-enyl) butanethioate?
S-(3-oxopent-4-enyl) butanethioate has a molecular weight of 186.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxopent-4-enyl) butanethioate is sourced from PubChem (CID 139751797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).