S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate

C15H20OS — CID 169458314

IUPACS-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(C)c(C)cc(C)c1C
InChIInChI=1S/C15H20OS/c1-10-9-11(2)13(4)15(12(10)3)7-6-8-17-14(5)16/h6-7,9H,8H2,1-5H3
InChIKeyPMTYIPXPBVIHEX-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.21
Rot. Bonds3

About S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate

S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169458314) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
PubChem CID169458314
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC NameS-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(C)c(C)cc(C)c1C
InChIInChI=1S/C15H20OS/c1-10-9-11(2)13(4)15(12(10)3)7-6-8-17-14(5)16/h6-7,9H,8H2,1-5H3
InChIKeyPMTYIPXPBVIHEX-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169457133
S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169456739
2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid
CID 169457468
S-(3-anthracen-9-ylprop-2-enyl) ethanethioate
CID 169458206
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
S-[3-(2-cyano-6-methylphenyl)prop-2-enyl] ethanethioate
CID 169457226
S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457521
S-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457199
S-[3-(2-amino-5-fluoro-3-methylphenyl)prop-2-enyl] ethanethioate
CID 169457195
S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457097
S-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457210
S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169456668

Frequently Asked Questions

What is the IUPAC name of S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate (CID 169458314) is S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1c(C)c(C)cc(C)c1C.
What is the InChIKey of S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is PMTYIPXPBVIHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-10-9-11(2)13(4)15(12(10)3)7-6-8-17-14(5)16/h6-7,9H,8H2,1-5H3.
What are the key properties of S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate?
S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 248.39 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).