S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate

C12H18O2S — CID 10998719

IUPACS-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate
SMILESCC(=O)SCCCCC1=CC(=O)CCC1
InChIInChI=1S/C12H18O2S/c1-10(13)15-8-3-2-5-11-6-4-7-12(14)9-11/h9H,2-8H2,1H3
InChIKeyPDRKZYHARYXFGQ-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.12
Rot. Bonds5

About S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate

S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate (PubChem CID 10998719) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate
PubChem CID10998719
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC NameS-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate
SMILESCC(=O)SCCCCC1=CC(=O)CCC1
InChIInChI=1S/C12H18O2S/c1-10(13)15-8-3-2-5-11-6-4-7-12(14)9-11/h9H,2-8H2,1H3
InChIKeyPDRKZYHARYXFGQ-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate?
The IUPAC name of S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate (CID 10998719) is S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate.
What is the SMILES notation for S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate?
The canonical SMILES for S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate is CC(=O)SCCCCC1=CC(=O)CCC1.
What is the InChIKey of S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate?
The InChIKey is PDRKZYHARYXFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-10(13)15-8-3-2-5-11-6-4-7-12(14)9-11/h9H,2-8H2,1H3.
What are the key properties of S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate?
S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate has a molecular weight of 226.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-oxocyclohexen-1-yl)butyl] ethanethioate is sourced from PubChem (CID 10998719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).