S-ethyl (E,5R)-5-methyloct-2-enethioate

C11H20OS — CID 11788891

IUPACS-ethyl (E,5R)-5-methyloct-2-enethioate
SMILESCCC[C@@H](C)C/C=C/C(=O)SCC
InChIInChI=1S/C11H20OS/c1-4-7-10(3)8-6-9-11(12)13-5-2/h6,9-10H,4-5,7-8H2,1-3H3/b9-6+/t10-/m1/s1
InChIKeyZMYSDLXHJGCUPT-OLKPEBQYSA-N
MW200.35 g/mol
LogP3.65
Rot. Bonds6

About S-ethyl (E,5R)-5-methyloct-2-enethioate

S-ethyl (E,5R)-5-methyloct-2-enethioate (PubChem CID 11788891) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is S-ethyl (E,5R)-5-methyloct-2-enethioate.

Molecular Properties

Compound NameS-ethyl (E,5R)-5-methyloct-2-enethioate
PubChem CID11788891
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC NameS-ethyl (E,5R)-5-methyloct-2-enethioate
SMILESCCC[C@@H](C)C/C=C/C(=O)SCC
InChIInChI=1S/C11H20OS/c1-4-7-10(3)8-6-9-11(12)13-5-2/h6,9-10H,4-5,7-8H2,1-3H3/b9-6+/t10-/m1/s1
InChIKeyZMYSDLXHJGCUPT-OLKPEBQYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (E,5R)-5-methyloct-2-enethioate?
The IUPAC name of S-ethyl (E,5R)-5-methyloct-2-enethioate (CID 11788891) is S-ethyl (E,5R)-5-methyloct-2-enethioate.
What is the SMILES notation for S-ethyl (E,5R)-5-methyloct-2-enethioate?
The canonical SMILES for S-ethyl (E,5R)-5-methyloct-2-enethioate is CCC[C@@H](C)C/C=C/C(=O)SCC.
What is the InChIKey of S-ethyl (E,5R)-5-methyloct-2-enethioate?
The InChIKey is ZMYSDLXHJGCUPT-OLKPEBQYSA-N. The full InChI is InChI=1S/C11H20OS/c1-4-7-10(3)8-6-9-11(12)13-5-2/h6,9-10H,4-5,7-8H2,1-3H3/b9-6+/t10-/m1/s1.
What are the key properties of S-ethyl (E,5R)-5-methyloct-2-enethioate?
S-ethyl (E,5R)-5-methyloct-2-enethioate has a molecular weight of 200.35 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E,5R)-5-methyloct-2-enethioate is sourced from PubChem (CID 11788891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).