S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate

C20H36O2S — CID 134457265

IUPACS-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate
SMILESCC(=O)SCC1CCCCCCC1OCC1CCCCCCC1
InChIInChI=1S/C20H36O2S/c1-17(21)23-16-19-13-9-5-6-10-14-20(19)22-15-18-11-7-3-2-4-8-12-18/h18-20H,2-16H2,1H3
InChIKeyKABBIJHNMJBRLE-UHFFFAOYSA-N
MW340.57 g/mol
LogP5.98
Rot. Bonds5

About S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate

S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate (PubChem CID 134457265) has the molecular formula C20H36O2S and a molecular weight of 340.57 g/mol. Its IUPAC name is S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate
PubChem CID134457265
Molecular FormulaC20H36O2S
Molecular Weight340.57 g/mol
Exact Mass340.24
IUPAC NameS-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate
SMILESCC(=O)SCC1CCCCCCC1OCC1CCCCCCC1
InChIInChI=1S/C20H36O2S/c1-17(21)23-16-19-13-9-5-6-10-14-20(19)22-15-18-11-7-3-2-4-8-12-18/h18-20H,2-16H2,1H3
InChIKeyKABBIJHNMJBRLE-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.57
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate?
The IUPAC name of S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate (CID 134457265) is S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate.
What is the SMILES notation for S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate?
The canonical SMILES for S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate is CC(=O)SCC1CCCCCCC1OCC1CCCCCCC1.
What is the InChIKey of S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate?
The InChIKey is KABBIJHNMJBRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2S/c1-17(21)23-16-19-13-9-5-6-10-14-20(19)22-15-18-11-7-3-2-4-8-12-18/h18-20H,2-16H2,1H3.
What are the key properties of S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate?
S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate has a molecular weight of 340.57 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(cyclooctylmethoxy)cyclooctyl]methyl] ethanethioate is sourced from PubChem (CID 134457265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).