S-ethyl (E)-non-2-enethioate

C11H20OS — CID 102519466

IUPACS-ethyl (E)-non-2-enethioate
SMILESCCCCCC/C=C/C(=O)SCC
InChIInChI=1S/C11H20OS/c1-3-5-6-7-8-9-10-11(12)13-4-2/h9-10H,3-8H2,1-2H3/b10-9+
InChIKeyRSLSKNWQXOYXDN-MDZDMXLPSA-N
MW200.35 g/mol
LogP3.79
Rot. Bonds7

About S-ethyl (E)-non-2-enethioate

S-ethyl (E)-non-2-enethioate (PubChem CID 102519466) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is S-ethyl (E)-non-2-enethioate.

Molecular Properties

Compound NameS-ethyl (E)-non-2-enethioate
PubChem CID102519466
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC NameS-ethyl (E)-non-2-enethioate
SMILESCCCCCC/C=C/C(=O)SCC
InChIInChI=1S/C11H20OS/c1-3-5-6-7-8-9-10-11(12)13-4-2/h9-10H,3-8H2,1-2H3/b10-9+
InChIKeyRSLSKNWQXOYXDN-MDZDMXLPSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-non-2-enethioate?
The IUPAC name of S-ethyl (E)-non-2-enethioate (CID 102519466) is S-ethyl (E)-non-2-enethioate.
What is the SMILES notation for S-ethyl (E)-non-2-enethioate?
The canonical SMILES for S-ethyl (E)-non-2-enethioate is CCCCCC/C=C/C(=O)SCC.
What is the InChIKey of S-ethyl (E)-non-2-enethioate?
The InChIKey is RSLSKNWQXOYXDN-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-5-6-7-8-9-10-11(12)13-4-2/h9-10H,3-8H2,1-2H3/b10-9+.
What are the key properties of S-ethyl (E)-non-2-enethioate?
S-ethyl (E)-non-2-enethioate has a molecular weight of 200.35 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E)-non-2-enethioate is sourced from PubChem (CID 102519466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).