S-ethyl 2-methylpent-4-enethioate

C8H14OS — CID 19076146

IUPACS-ethyl 2-methylpent-4-enethioate
SMILESC=CCC(C)C(=O)SCC
InChIInChI=1S/C8H14OS/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyNIUIGOYHSAISFE-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.48
Rot. Bonds4

About S-ethyl 2-methylpent-4-enethioate

S-ethyl 2-methylpent-4-enethioate (PubChem CID 19076146) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is S-ethyl 2-methylpent-4-enethioate.

Molecular Properties

Compound NameS-ethyl 2-methylpent-4-enethioate
PubChem CID19076146
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC NameS-ethyl 2-methylpent-4-enethioate
SMILESC=CCC(C)C(=O)SCC
InChIInChI=1S/C8H14OS/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyNIUIGOYHSAISFE-UHFFFAOYSA-N
XLogP2.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.48
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 2-methylpent-4-enethioate?
The IUPAC name of S-ethyl 2-methylpent-4-enethioate (CID 19076146) is S-ethyl 2-methylpent-4-enethioate.
What is the SMILES notation for S-ethyl 2-methylpent-4-enethioate?
The canonical SMILES for S-ethyl 2-methylpent-4-enethioate is C=CCC(C)C(=O)SCC.
What is the InChIKey of S-ethyl 2-methylpent-4-enethioate?
The InChIKey is NIUIGOYHSAISFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3.
What are the key properties of S-ethyl 2-methylpent-4-enethioate?
S-ethyl 2-methylpent-4-enethioate has a molecular weight of 158.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-methylpent-4-enethioate is sourced from PubChem (CID 19076146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).