3-acetyl-8-ethoxy-8-oxooctanethioic S-acid

C12H20O4S — CID 54296762

IUPAC3-acetyl-8-ethoxy-8-oxooctanethioic S-acid
SMILESCCOC(=O)CCCCC(CC(=O)S)C(C)=O
InChIInChI=1S/C12H20O4S/c1-3-16-11(14)7-5-4-6-10(9(2)13)8-12(15)17/h10H,3-8H2,1-2H3,(H,15,17)
InChIKeySBHUGVIARCGJHN-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.16
Rot. Bonds9

About 3-acetyl-8-ethoxy-8-oxooctanethioic S-acid

3-acetyl-8-ethoxy-8-oxooctanethioic S-acid (PubChem CID 54296762) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-acetyl-8-ethoxy-8-oxooctanethioic S-acid.

Molecular Properties

Compound Name3-acetyl-8-ethoxy-8-oxooctanethioic S-acid
PubChem CID54296762
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name3-acetyl-8-ethoxy-8-oxooctanethioic S-acid
SMILESCCOC(=O)CCCCC(CC(=O)S)C(C)=O
InChIInChI=1S/C12H20O4S/c1-3-16-11(14)7-5-4-6-10(9(2)13)8-12(15)17/h10H,3-8H2,1-2H3,(H,15,17)
InChIKeySBHUGVIARCGJHN-UHFFFAOYSA-N
XLogP2.16
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-ethoxy-8-oxooctanethioic S-acid?
The IUPAC name of 3-acetyl-8-ethoxy-8-oxooctanethioic S-acid (CID 54296762) is 3-acetyl-8-ethoxy-8-oxooctanethioic S-acid.
What is the SMILES notation for 3-acetyl-8-ethoxy-8-oxooctanethioic S-acid?
The canonical SMILES for 3-acetyl-8-ethoxy-8-oxooctanethioic S-acid is CCOC(=O)CCCCC(CC(=O)S)C(C)=O.
What is the InChIKey of 3-acetyl-8-ethoxy-8-oxooctanethioic S-acid?
The InChIKey is SBHUGVIARCGJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-3-16-11(14)7-5-4-6-10(9(2)13)8-12(15)17/h10H,3-8H2,1-2H3,(H,15,17).
What are the key properties of 3-acetyl-8-ethoxy-8-oxooctanethioic S-acid?
3-acetyl-8-ethoxy-8-oxooctanethioic S-acid has a molecular weight of 260.35 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-ethoxy-8-oxooctanethioic S-acid is sourced from PubChem (CID 54296762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).