11-sulfanylundecyl acetate

C13H26O2S — CID 101045220

IUPAC11-sulfanylundecyl acetate
SMILESCC(=O)OCCCCCCCCCCCS
InChIInChI=1S/C13H26O2S/c1-13(14)15-11-9-7-5-3-2-4-6-8-10-12-16/h16H,2-12H2,1H3
InChIKeyFNCUZYQBONBBAX-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.99
Rot. Bonds11

About 11-sulfanylundecyl acetate

11-sulfanylundecyl acetate (PubChem CID 101045220) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 11-sulfanylundecyl acetate.

Molecular Properties

Compound Name11-sulfanylundecyl acetate
PubChem CID101045220
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name11-sulfanylundecyl acetate
SMILESCC(=O)OCCCCCCCCCCCS
InChIInChI=1S/C13H26O2S/c1-13(14)15-11-9-7-5-3-2-4-6-8-10-12-16/h16H,2-12H2,1H3
InChIKeyFNCUZYQBONBBAX-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.99
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

8-sulfanyloctyl acetate
CID 19068319
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 11-sulfanylundecyl acetate?
The IUPAC name of 11-sulfanylundecyl acetate (CID 101045220) is 11-sulfanylundecyl acetate.
What is the SMILES notation for 11-sulfanylundecyl acetate?
The canonical SMILES for 11-sulfanylundecyl acetate is CC(=O)OCCCCCCCCCCCS.
What is the InChIKey of 11-sulfanylundecyl acetate?
The InChIKey is FNCUZYQBONBBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-13(14)15-11-9-7-5-3-2-4-6-8-10-12-16/h16H,2-12H2,1H3.
What are the key properties of 11-sulfanylundecyl acetate?
11-sulfanylundecyl acetate has a molecular weight of 246.42 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-sulfanylundecyl acetate is sourced from PubChem (CID 101045220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).