S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate

C15H30OS — CID 11276935

IUPACS-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate
SMILESCCC[C@@H](C)C[C@@H](C)C[C@@H](C)CC(=O)SCC
InChIInChI=1S/C15H30OS/c1-6-8-12(3)9-13(4)10-14(5)11-15(16)17-7-2/h12-14H,6-11H2,1-5H3/t12-,13-,14-/m1/s1
InChIKeyDJRXOYNPOBQBCD-MGPQQGTHSA-N
MW258.47 g/mol
LogP5.14
Rot. Bonds9

About S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate

S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate (PubChem CID 11276935) has the molecular formula C15H30OS and a molecular weight of 258.47 g/mol. Its IUPAC name is S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate.

Molecular Properties

Compound NameS-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate
PubChem CID11276935
Molecular FormulaC15H30OS
Molecular Weight258.47 g/mol
Exact Mass258.20
IUPAC NameS-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate
SMILESCCC[C@@H](C)C[C@@H](C)C[C@@H](C)CC(=O)SCC
InChIInChI=1S/C15H30OS/c1-6-8-12(3)9-13(4)10-14(5)11-15(16)17-7-2/h12-14H,6-11H2,1-5H3/t12-,13-,14-/m1/s1
InChIKeyDJRXOYNPOBQBCD-MGPQQGTHSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate?
The IUPAC name of S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate (CID 11276935) is S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate.
What is the SMILES notation for S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate?
The canonical SMILES for S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate is CCC[C@@H](C)C[C@@H](C)C[C@@H](C)CC(=O)SCC.
What is the InChIKey of S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate?
The InChIKey is DJRXOYNPOBQBCD-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H30OS/c1-6-8-12(3)9-13(4)10-14(5)11-15(16)17-7-2/h12-14H,6-11H2,1-5H3/t12-,13-,14-/m1/s1.
What are the key properties of S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate?
S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate has a molecular weight of 258.47 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate is sourced from PubChem (CID 11276935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).