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

C21H38O2S — CID 155130992

IUPACS-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate
SMILESCC(=O)SCC1CCCCCCCC1OCC1CCCCCCC1
InChIInChI=1S/C21H38O2S/c1-18(22)24-17-20-14-10-6-3-7-11-15-21(20)23-16-19-12-8-4-2-5-9-13-19/h19-21H,2-17H2,1H3
InChIKeyYIRLVEFWBCBEOX-UHFFFAOYSA-N
MW354.60 g/mol
LogP6.37
Rot. Bonds5

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

S-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate (PubChem CID 155130992) has the molecular formula C21H38O2S and a molecular weight of 354.60 g/mol. Its IUPAC name is S-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate
PubChem CID155130992
Molecular FormulaC21H38O2S
Molecular Weight354.60 g/mol
Exact Mass354.26
IUPAC NameS-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate
SMILESCC(=O)SCC1CCCCCCCC1OCC1CCCCCCC1
InChIInChI=1S/C21H38O2S/c1-18(22)24-17-20-14-10-6-3-7-11-15-21(20)23-16-19-12-8-4-2-5-9-13-19/h19-21H,2-17H2,1H3
InChIKeyYIRLVEFWBCBEOX-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.60
LogP ≤ 56.37
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)cyclononyl]methyl] ethanethioate?
The IUPAC name of S-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate (CID 155130992) is S-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate.
What is the SMILES notation for S-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate?
The canonical SMILES for S-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate is CC(=O)SCC1CCCCCCCC1OCC1CCCCCCC1.
What is the InChIKey of S-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate?
The InChIKey is YIRLVEFWBCBEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2S/c1-18(22)24-17-20-14-10-6-3-7-11-15-21(20)23-16-19-12-8-4-2-5-9-13-19/h19-21H,2-17H2,1H3.
What are the key properties of S-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate?
S-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate has a molecular weight of 354.60 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(cyclooctylmethoxy)cyclononyl]methyl] ethanethioate is sourced from PubChem (CID 155130992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).