decane-1-thiol acetate

C12H25O2S- — CID 22212628

IUPACdecane-1-thiol acetate
SMILESCC(=O)[O-].CCCCCCCCCCS
InChIInChI=1S/C10H22S.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11;1-2(3)4/h11H,2-10H2,1H3;1H3,(H,3,4)/p-1
InChIKeyLIIHDZFGJBHXNL-UHFFFAOYSA-M
MW233.40 g/mol
LogP2.81
Rot. Bonds8

About decane-1-thiol acetate

decane-1-thiol acetate (PubChem CID 22212628) has the molecular formula C12H25O2S- and a molecular weight of 233.40 g/mol. Its IUPAC name is decane-1-thiol acetate.

Molecular Properties

Compound Namedecane-1-thiol acetate
PubChem CID22212628
Molecular FormulaC12H25O2S-
Molecular Weight233.40 g/mol
Exact Mass233.16
IUPAC Namedecane-1-thiol acetate
SMILESCC(=O)[O-].CCCCCCCCCCS
InChIInChI=1S/C10H22S.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11;1-2(3)4/h11H,2-10H2,1H3;1H3,(H,3,4)/p-1
InChIKeyLIIHDZFGJBHXNL-UHFFFAOYSA-M
XLogP2.81
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 52.81
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

calcium;dodecane-1-thiol;carbonate
CID 175411308
zinc;hexane;diacetate
CID 174575867
dodecane-1-thiol;methanol
CID 160961310
decane-1-thiol
CID 8917
octadecane-1-thiol;octane-1-thiol
CID 158706451
decane-1-thiol;undecane-1-thiol
CID 174806736
dodecane-1-thiol
CID 8195
propanoic acid;tetradecane-1-thiol
CID 174688492
trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate
CID 174870343
butylphosphanium diacetate
CID 172711940
dodecane-1-thiol;ethanol
CID 87337788
ethanol;tetradecane-1-thiol
CID 174895304

Frequently Asked Questions

What is the IUPAC name of decane-1-thiol acetate?
The IUPAC name of decane-1-thiol acetate (CID 22212628) is decane-1-thiol acetate.
What is the SMILES notation for decane-1-thiol acetate?
The canonical SMILES for decane-1-thiol acetate is CC(=O)[O-].CCCCCCCCCCS.
What is the InChIKey of decane-1-thiol acetate?
The InChIKey is LIIHDZFGJBHXNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22S.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11;1-2(3)4/h11H,2-10H2,1H3;1H3,(H,3,4)/p-1.
What are the key properties of decane-1-thiol acetate?
decane-1-thiol acetate has a molecular weight of 233.40 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decane-1-thiol acetate is sourced from PubChem (CID 22212628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).