8-sulfanyloctyl acetate

C10H20O2S — CID 19068319

IUPAC8-sulfanyloctyl acetate
SMILESCC(=O)OCCCCCCCCS
InChIInChI=1S/C10H20O2S/c1-10(11)12-8-6-4-2-3-5-7-9-13/h13H,2-9H2,1H3
InChIKeyZLUALEXIJPWJAB-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.82
Rot. Bonds8

About 8-sulfanyloctyl acetate

8-sulfanyloctyl acetate (PubChem CID 19068319) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 8-sulfanyloctyl acetate.

Molecular Properties

Compound Name8-sulfanyloctyl acetate
PubChem CID19068319
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name8-sulfanyloctyl acetate
SMILESCC(=O)OCCCCCCCCS
InChIInChI=1S/C10H20O2S/c1-10(11)12-8-6-4-2-3-5-7-9-13/h13H,2-9H2,1H3
InChIKeyZLUALEXIJPWJAB-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-sulfanylundecyl acetate
CID 101045220
11-acetyloxyundecyl acetate
CID 87784419
2-(3-sulfanylpropoxy)ethyl acetate
CID 171581130
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794
8-chlorooctyl acetate
CID 527879
CID 162323537
CID 162323537
13-acetyloxytridecanoic acid
CID 10084643
bis(6-sulfanylhexyl) hexanedioate
CID 20732695
magnesium;hydride;nonyl acetate
CID 174803218
6-ethoxyhexyl acetate
CID 123617931
ethanol;hexadecyl acetate
CID 87919670

Frequently Asked Questions

What is the IUPAC name of 8-sulfanyloctyl acetate?
The IUPAC name of 8-sulfanyloctyl acetate (CID 19068319) is 8-sulfanyloctyl acetate.
What is the SMILES notation for 8-sulfanyloctyl acetate?
The canonical SMILES for 8-sulfanyloctyl acetate is CC(=O)OCCCCCCCCS.
What is the InChIKey of 8-sulfanyloctyl acetate?
The InChIKey is ZLUALEXIJPWJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-10(11)12-8-6-4-2-3-5-7-9-13/h13H,2-9H2,1H3.
What are the key properties of 8-sulfanyloctyl acetate?
8-sulfanyloctyl acetate has a molecular weight of 204.33 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-sulfanyloctyl acetate is sourced from PubChem (CID 19068319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).