S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate

C17H34O2S — CID 10891999

IUPACS-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate
SMILESCCCCCCCCCCC[C@@H](O)[C@@H](C)C(=O)SCC
InChIInChI=1S/C17H34O2S/c1-4-6-7-8-9-10-11-12-13-14-16(18)15(3)17(19)20-5-2/h15-16,18H,4-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyUIGXGQLQYRHARS-HZPDHXFCSA-N
MW302.52 g/mol
LogP5.18
Rot. Bonds13

About S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate

S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate (PubChem CID 10891999) has the molecular formula C17H34O2S and a molecular weight of 302.52 g/mol. Its IUPAC name is S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate.

Molecular Properties

Compound NameS-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate
PubChem CID10891999
Molecular FormulaC17H34O2S
Molecular Weight302.52 g/mol
Exact Mass302.23
IUPAC NameS-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate
SMILESCCCCCCCCCCC[C@@H](O)[C@@H](C)C(=O)SCC
InChIInChI=1S/C17H34O2S/c1-4-6-7-8-9-10-11-12-13-14-16(18)15(3)17(19)20-5-2/h15-16,18H,4-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyUIGXGQLQYRHARS-HZPDHXFCSA-N
XLogP5.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate?
The IUPAC name of S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate (CID 10891999) is S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate.
What is the SMILES notation for S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate?
The canonical SMILES for S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate is CCCCCCCCCCC[C@@H](O)[C@@H](C)C(=O)SCC.
What is the InChIKey of S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate?
The InChIKey is UIGXGQLQYRHARS-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H34O2S/c1-4-6-7-8-9-10-11-12-13-14-16(18)15(3)17(19)20-5-2/h15-16,18H,4-14H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate?
S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate has a molecular weight of 302.52 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate is sourced from PubChem (CID 10891999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).