S-ethyl (3R,5R)-3,5-dimethyloctanethioate

C12H24OS — CID 11344970

IUPACS-ethyl (3R,5R)-3,5-dimethyloctanethioate
SMILESCCC[C@@H](C)C[C@@H](C)CC(=O)SCC
InChIInChI=1S/C12H24OS/c1-5-7-10(3)8-11(4)9-12(13)14-6-2/h10-11H,5-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyUUKZQNPLNZGELM-GHMZBOCLSA-N
MW216.39 g/mol
LogP4.12
Rot. Bonds7

About S-ethyl (3R,5R)-3,5-dimethyloctanethioate

S-ethyl (3R,5R)-3,5-dimethyloctanethioate (PubChem CID 11344970) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is S-ethyl (3R,5R)-3,5-dimethyloctanethioate.

Molecular Properties

Compound NameS-ethyl (3R,5R)-3,5-dimethyloctanethioate
PubChem CID11344970
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC NameS-ethyl (3R,5R)-3,5-dimethyloctanethioate
SMILESCCC[C@@H](C)C[C@@H](C)CC(=O)SCC
InChIInChI=1S/C12H24OS/c1-5-7-10(3)8-11(4)9-12(13)14-6-2/h10-11H,5-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyUUKZQNPLNZGELM-GHMZBOCLSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[(2-Butyloctyl)sulfanyl]nonanal
CID 176162151
S-Ethyl octanethioate
CID 546378
Octanethioic acid, S-propyl ester
CID 546379
S-ethyl dodecanethioate
CID 480018
S-ethyl cyclohexanecarbothioate
CID 480021
S-tert-Butyl cyclohexanecarbothioate
CID 327925
S-butyl cyclohexanecarbothioate
CID 10013039
S-ethyl nonanethioate
CID 14296890
S-methyl 3-cyclohexylpropanethioate
CID 22759769
S-[1-(2-oxocyclopentyl)pentyl] ethanethioate
CID 163664566
S-ethyl 3,5,5-trimethylhexanethioate
CID 480024
Octanethioic acid, hexyl ester
CID 521667

Frequently Asked Questions

What is the IUPAC name of S-ethyl (3R,5R)-3,5-dimethyloctanethioate?
The IUPAC name of S-ethyl (3R,5R)-3,5-dimethyloctanethioate (CID 11344970) is S-ethyl (3R,5R)-3,5-dimethyloctanethioate.
What is the SMILES notation for S-ethyl (3R,5R)-3,5-dimethyloctanethioate?
The canonical SMILES for S-ethyl (3R,5R)-3,5-dimethyloctanethioate is CCC[C@@H](C)C[C@@H](C)CC(=O)SCC.
What is the InChIKey of S-ethyl (3R,5R)-3,5-dimethyloctanethioate?
The InChIKey is UUKZQNPLNZGELM-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H24OS/c1-5-7-10(3)8-11(4)9-12(13)14-6-2/h10-11H,5-9H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of S-ethyl (3R,5R)-3,5-dimethyloctanethioate?
S-ethyl (3R,5R)-3,5-dimethyloctanethioate has a molecular weight of 216.39 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3R,5R)-3,5-dimethyloctanethioate is sourced from PubChem (CID 11344970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).