gold;octan-3-yl 2-sulfanylacetate

C10H20AuO2S — CID 87502462

IUPACgold;octan-3-yl 2-sulfanylacetate
SMILESCCCCCC(CC)OC(=O)CS.[Au]
InChIInChI=1S/C10H20O2S.Au/c1-3-5-6-7-9(4-2)12-10(11)8-13;/h9,13H,3-8H2,1-2H3;
InChIKeyFCNGGBWXSUWVKQ-UHFFFAOYSA-N
MW401.30 g/mol
LogP2.82
Rot. Bonds7

About gold;octan-3-yl 2-sulfanylacetate

gold;octan-3-yl 2-sulfanylacetate (PubChem CID 87502462) has the molecular formula C10H20AuO2S and a molecular weight of 401.30 g/mol. Its IUPAC name is gold;octan-3-yl 2-sulfanylacetate.

Molecular Properties

Compound Namegold;octan-3-yl 2-sulfanylacetate
PubChem CID87502462
Molecular FormulaC10H20AuO2S
Molecular Weight401.30 g/mol
Exact Mass401.08
IUPAC Namegold;octan-3-yl 2-sulfanylacetate
SMILESCCCCCC(CC)OC(=O)CS.[Au]
InChIInChI=1S/C10H20O2S.Au/c1-3-5-6-7-9(4-2)12-10(11)8-13;/h9,13H,3-8H2,1-2H3;
InChIKeyFCNGGBWXSUWVKQ-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
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

dioctan-3-yl butanedioate
CID 22101652
6-(2-sulfanylacetyl)oxyoctyl 2-sulfanylacetate
CID 139697671
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
tetradecan-3-yl butanoate
CID 551228
undecan-3-yl nonanoate
CID 140749833
octan-3-yl octanoate
CID 22035452
dodecan-3-yl pentadecanoate
CID 54131907
pentadecan-3-yl 2-bromoacetate
CID 536337
octan-3-yl 2-cyanoacetate
CID 54382959
[(3S)-nonan-3-yl] acetate
CID 76967958
henicosan-3-yl hydrogen carbonate
CID 87300438

Frequently Asked Questions

What is the IUPAC name of gold;octan-3-yl 2-sulfanylacetate?
The IUPAC name of gold;octan-3-yl 2-sulfanylacetate (CID 87502462) is gold;octan-3-yl 2-sulfanylacetate.
What is the SMILES notation for gold;octan-3-yl 2-sulfanylacetate?
The canonical SMILES for gold;octan-3-yl 2-sulfanylacetate is CCCCCC(CC)OC(=O)CS.[Au].
What is the InChIKey of gold;octan-3-yl 2-sulfanylacetate?
The InChIKey is FCNGGBWXSUWVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S.Au/c1-3-5-6-7-9(4-2)12-10(11)8-13;/h9,13H,3-8H2,1-2H3;.
What are the key properties of gold;octan-3-yl 2-sulfanylacetate?
gold;octan-3-yl 2-sulfanylacetate has a molecular weight of 401.30 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for gold;octan-3-yl 2-sulfanylacetate is sourced from PubChem (CID 87502462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).