S-(3-methyl-4-oxohex-5-enyl) ethanethioate

C9H14O2S — CID 139751757

IUPACS-(3-methyl-4-oxohex-5-enyl) ethanethioate
SMILESC=CC(=O)C(C)CCSC(C)=O
InChIInChI=1S/C9H14O2S/c1-4-9(11)7(2)5-6-12-8(3)10/h4,7H,1,5-6H2,2-3H3
InChIKeyGYAOFZSJOGRLHR-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.05
Rot. Bonds5

About S-(3-methyl-4-oxohex-5-enyl) ethanethioate

S-(3-methyl-4-oxohex-5-enyl) ethanethioate (PubChem CID 139751757) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is S-(3-methyl-4-oxohex-5-enyl) ethanethioate.

Molecular Properties

Compound NameS-(3-methyl-4-oxohex-5-enyl) ethanethioate
PubChem CID139751757
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC NameS-(3-methyl-4-oxohex-5-enyl) ethanethioate
SMILESC=CC(=O)C(C)CCSC(C)=O
InChIInChI=1S/C9H14O2S/c1-4-9(11)7(2)5-6-12-8(3)10/h4,7H,1,5-6H2,2-3H3
InChIKeyGYAOFZSJOGRLHR-UHFFFAOYSA-N
XLogP2.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.05
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-methyl-4-oxohex-5-enyl) ethanethioate?
The IUPAC name of S-(3-methyl-4-oxohex-5-enyl) ethanethioate (CID 139751757) is S-(3-methyl-4-oxohex-5-enyl) ethanethioate.
What is the SMILES notation for S-(3-methyl-4-oxohex-5-enyl) ethanethioate?
The canonical SMILES for S-(3-methyl-4-oxohex-5-enyl) ethanethioate is C=CC(=O)C(C)CCSC(C)=O.
What is the InChIKey of S-(3-methyl-4-oxohex-5-enyl) ethanethioate?
The InChIKey is GYAOFZSJOGRLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-4-9(11)7(2)5-6-12-8(3)10/h4,7H,1,5-6H2,2-3H3.
What are the key properties of S-(3-methyl-4-oxohex-5-enyl) ethanethioate?
S-(3-methyl-4-oxohex-5-enyl) ethanethioate has a molecular weight of 186.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methyl-4-oxohex-5-enyl) ethanethioate is sourced from PubChem (CID 139751757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).