S-(4-ethenyl-3-methylphenyl) ethanethioate

C11H12OS — CID 139751966

IUPACS-(4-ethenyl-3-methylphenyl) ethanethioate
SMILESC=Cc1ccc(SC(C)=O)cc1C
InChIInChI=1S/C11H12OS/c1-4-10-5-6-11(7-8(10)2)13-9(3)12/h4-7H,1H2,2-3H3
InChIKeyFKQFQDKENQYTAW-UHFFFAOYSA-N
MW192.28 g/mol
LogP3.28
Rot. Bonds2

About S-(4-ethenyl-3-methylphenyl) ethanethioate

S-(4-ethenyl-3-methylphenyl) ethanethioate (PubChem CID 139751966) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is S-(4-ethenyl-3-methylphenyl) ethanethioate.

Molecular Properties

Compound NameS-(4-ethenyl-3-methylphenyl) ethanethioate
PubChem CID139751966
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC NameS-(4-ethenyl-3-methylphenyl) ethanethioate
SMILESC=Cc1ccc(SC(C)=O)cc1C
InChIInChI=1S/C11H12OS/c1-4-10-5-6-11(7-8(10)2)13-9(3)12/h4-7H,1H2,2-3H3
InChIKeyFKQFQDKENQYTAW-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-ethenyl-3-methylphenyl) ethanethioate?
The IUPAC name of S-(4-ethenyl-3-methylphenyl) ethanethioate (CID 139751966) is S-(4-ethenyl-3-methylphenyl) ethanethioate.
What is the SMILES notation for S-(4-ethenyl-3-methylphenyl) ethanethioate?
The canonical SMILES for S-(4-ethenyl-3-methylphenyl) ethanethioate is C=Cc1ccc(SC(C)=O)cc1C.
What is the InChIKey of S-(4-ethenyl-3-methylphenyl) ethanethioate?
The InChIKey is FKQFQDKENQYTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-4-10-5-6-11(7-8(10)2)13-9(3)12/h4-7H,1H2,2-3H3.
What are the key properties of S-(4-ethenyl-3-methylphenyl) ethanethioate?
S-(4-ethenyl-3-methylphenyl) ethanethioate has a molecular weight of 192.28 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-ethenyl-3-methylphenyl) ethanethioate is sourced from PubChem (CID 139751966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).