S-ethyl (E)-5-methylnon-3-enethioate

C12H22OS — CID 134858368

IUPACS-ethyl (E)-5-methylnon-3-enethioate
SMILESCCCCC(C)/C=C/CC(=O)SCC
InChIInChI=1S/C12H22OS/c1-4-6-8-11(3)9-7-10-12(13)14-5-2/h7,9,11H,4-6,8,10H2,1-3H3/b9-7+
InChIKeyUEWZWFGNMXJMDZ-VQHVLOKHSA-N
MW214.37 g/mol
LogP4.04
Rot. Bonds7

About S-ethyl (E)-5-methylnon-3-enethioate

S-ethyl (E)-5-methylnon-3-enethioate (PubChem CID 134858368) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is S-ethyl (E)-5-methylnon-3-enethioate.

Molecular Properties

Compound NameS-ethyl (E)-5-methylnon-3-enethioate
PubChem CID134858368
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC NameS-ethyl (E)-5-methylnon-3-enethioate
SMILESCCCCC(C)/C=C/CC(=O)SCC
InChIInChI=1S/C12H22OS/c1-4-6-8-11(3)9-7-10-12(13)14-5-2/h7,9,11H,4-6,8,10H2,1-3H3/b9-7+
InChIKeyUEWZWFGNMXJMDZ-VQHVLOKHSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-ethyl (E)-5-methylnon-3-enethioate?
The IUPAC name of S-ethyl (E)-5-methylnon-3-enethioate (CID 134858368) is S-ethyl (E)-5-methylnon-3-enethioate.
What is the SMILES notation for S-ethyl (E)-5-methylnon-3-enethioate?
The canonical SMILES for S-ethyl (E)-5-methylnon-3-enethioate is CCCCC(C)/C=C/CC(=O)SCC.
What is the InChIKey of S-ethyl (E)-5-methylnon-3-enethioate?
The InChIKey is UEWZWFGNMXJMDZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22OS/c1-4-6-8-11(3)9-7-10-12(13)14-5-2/h7,9,11H,4-6,8,10H2,1-3H3/b9-7+.
What are the key properties of S-ethyl (E)-5-methylnon-3-enethioate?
S-ethyl (E)-5-methylnon-3-enethioate has a molecular weight of 214.37 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E)-5-methylnon-3-enethioate is sourced from PubChem (CID 134858368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).