S-(7-oxoheptyl) ethanethioate

C9H16O2S — CID 10631482

IUPACS-(7-oxoheptyl) ethanethioate
SMILESCC(=O)SCCCCCCC=O
InChIInChI=1S/C9H16O2S/c1-9(11)12-8-6-4-2-3-5-7-10/h7H,2-6,8H2,1H3
InChIKeyDGVGXTJOCSDXEW-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.42
Rot. Bonds7

About S-(7-oxoheptyl) ethanethioate

S-(7-oxoheptyl) ethanethioate (PubChem CID 10631482) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is S-(7-oxoheptyl) ethanethioate.

Molecular Properties

Compound NameS-(7-oxoheptyl) ethanethioate
PubChem CID10631482
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC NameS-(7-oxoheptyl) ethanethioate
SMILESCC(=O)SCCCCCCC=O
InChIInChI=1S/C9H16O2S/c1-9(11)12-8-6-4-2-3-5-7-10/h7H,2-6,8H2,1H3
InChIKeyDGVGXTJOCSDXEW-UHFFFAOYSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(7-oxoheptyl) ethanethioate?
The IUPAC name of S-(7-oxoheptyl) ethanethioate (CID 10631482) is S-(7-oxoheptyl) ethanethioate.
What is the SMILES notation for S-(7-oxoheptyl) ethanethioate?
The canonical SMILES for S-(7-oxoheptyl) ethanethioate is CC(=O)SCCCCCCC=O.
What is the InChIKey of S-(7-oxoheptyl) ethanethioate?
The InChIKey is DGVGXTJOCSDXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-9(11)12-8-6-4-2-3-5-7-10/h7H,2-6,8H2,1H3.
What are the key properties of S-(7-oxoheptyl) ethanethioate?
S-(7-oxoheptyl) ethanethioate has a molecular weight of 188.29 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(7-oxoheptyl) ethanethioate is sourced from PubChem (CID 10631482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).