S-non-8-enyl ethanethioate

C11H20OS — CID 10856513

IUPACS-non-8-enyl ethanethioate
SMILESC=CCCCCCCCSC(C)=O
InChIInChI=1S/C11H20OS/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3H,1,4-10H2,2H3
InChIKeyMWYRHYUZHHOKLD-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.79
Rot. Bonds8

About S-non-8-enyl ethanethioate

S-non-8-enyl ethanethioate (PubChem CID 10856513) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is S-non-8-enyl ethanethioate.

Molecular Properties

Compound NameS-non-8-enyl ethanethioate
PubChem CID10856513
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC NameS-non-8-enyl ethanethioate
SMILESC=CCCCCCCCSC(C)=O
InChIInChI=1S/C11H20OS/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3H,1,4-10H2,2H3
InChIKeyMWYRHYUZHHOKLD-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-non-8-enyl ethanethioate?
The IUPAC name of S-non-8-enyl ethanethioate (CID 10856513) is S-non-8-enyl ethanethioate.
What is the SMILES notation for S-non-8-enyl ethanethioate?
The canonical SMILES for S-non-8-enyl ethanethioate is C=CCCCCCCCSC(C)=O.
What is the InChIKey of S-non-8-enyl ethanethioate?
The InChIKey is MWYRHYUZHHOKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3H,1,4-10H2,2H3.
What are the key properties of S-non-8-enyl ethanethioate?
S-non-8-enyl ethanethioate has a molecular weight of 200.35 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-non-8-enyl ethanethioate is sourced from PubChem (CID 10856513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).