S-ethyl 2-methylbut-3-enethioate

C7H12OS — CID 19076138

IUPACS-ethyl 2-methylbut-3-enethioate
SMILESC=CC(C)C(=O)SCC
InChIInChI=1S/C7H12OS/c1-4-6(3)7(8)9-5-2/h4,6H,1,5H2,2-3H3
InChIKeyFYAJRQDDWZGKMS-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.09
Rot. Bonds3

About S-ethyl 2-methylbut-3-enethioate

S-ethyl 2-methylbut-3-enethioate (PubChem CID 19076138) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is S-ethyl 2-methylbut-3-enethioate.

Molecular Properties

Compound NameS-ethyl 2-methylbut-3-enethioate
PubChem CID19076138
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC NameS-ethyl 2-methylbut-3-enethioate
SMILESC=CC(C)C(=O)SCC
InChIInChI=1S/C7H12OS/c1-4-6(3)7(8)9-5-2/h4,6H,1,5H2,2-3H3
InChIKeyFYAJRQDDWZGKMS-UHFFFAOYSA-N
XLogP2.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.09
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-methylbut-3-enethioate?
The IUPAC name of S-ethyl 2-methylbut-3-enethioate (CID 19076138) is S-ethyl 2-methylbut-3-enethioate.
What is the SMILES notation for S-ethyl 2-methylbut-3-enethioate?
The canonical SMILES for S-ethyl 2-methylbut-3-enethioate is C=CC(C)C(=O)SCC.
What is the InChIKey of S-ethyl 2-methylbut-3-enethioate?
The InChIKey is FYAJRQDDWZGKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-4-6(3)7(8)9-5-2/h4,6H,1,5H2,2-3H3.
What are the key properties of S-ethyl 2-methylbut-3-enethioate?
S-ethyl 2-methylbut-3-enethioate has a molecular weight of 144.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-methylbut-3-enethioate is sourced from PubChem (CID 19076138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).