ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate

C15H28O3S — CID 59131235

IUPACethyl (2R)-2-acetylsulfanyl-2-methyldecanoate
SMILESCCCCCCCC[C@@](C)(SC(C)=O)C(=O)OCC
InChIInChI=1S/C15H28O3S/c1-5-7-8-9-10-11-12-15(4,19-13(3)16)14(17)18-6-2/h5-12H2,1-4H3/t15-/m1/s1
InChIKeyBDYHGBVIZRADJB-OAHLLOKOSA-N
MW288.45 g/mol
LogP4.34
Rot. Bonds10

About ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate

ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate (PubChem CID 59131235) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetylsulfanyl-2-methyldecanoate
PubChem CID59131235
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC Nameethyl (2R)-2-acetylsulfanyl-2-methyldecanoate
SMILESCCCCCCCC[C@@](C)(SC(C)=O)C(=O)OCC
InChIInChI=1S/C15H28O3S/c1-5-7-8-9-10-11-12-15(4,19-13(3)16)14(17)18-6-2/h5-12H2,1-4H3/t15-/m1/s1
InChIKeyBDYHGBVIZRADJB-OAHLLOKOSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243
acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
hexyl 2-carbamothioylsulfanyl-2-methylhexanoate
CID 87741867
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid
CID 121452127
2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid
CID 22633720
2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid
CID 21499316
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate?
The IUPAC name of ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate (CID 59131235) is ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate.
What is the SMILES notation for ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate?
The canonical SMILES for ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate is CCCCCCCC[C@@](C)(SC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate?
The InChIKey is BDYHGBVIZRADJB-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H28O3S/c1-5-7-8-9-10-11-12-15(4,19-13(3)16)14(17)18-6-2/h5-12H2,1-4H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate?
ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate has a molecular weight of 288.45 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetylsulfanyl-2-methyldecanoate is sourced from PubChem (CID 59131235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).