S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate

C13H16OS — CID 169456739

IUPACS-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C)ccc1C
InChIInChI=1S/C13H16OS/c1-10-6-7-11(2)13(9-10)5-4-8-15-12(3)14/h4-7,9H,8H2,1-3H3
InChIKeyVYMYAYNOPMFILY-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.60
Rot. Bonds3

About S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate

S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169456739) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
PubChem CID169456739
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC NameS-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C)ccc1C
InChIInChI=1S/C13H16OS/c1-10-6-7-11(2)13(9-10)5-4-8-15-12(3)14/h4-7,9H,8H2,1-3H3
InChIKeyVYMYAYNOPMFILY-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169458251
S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457521
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
S-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457199
(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 82076937
5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 171372505
S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
CID 169458314
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
CID 169457195
S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169457133
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005

Frequently Asked Questions

What is the IUPAC name of S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate (CID 169456739) is S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(C)ccc1C.
What is the InChIKey of S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is VYMYAYNOPMFILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-10-6-7-11(2)13(9-10)5-4-8-15-12(3)14/h4-7,9H,8H2,1-3H3.
What are the key properties of S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate?
S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 220.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).