S-[2-(4-methylphenoxy)ethyl] ethanethioate

C11H14O2S — CID 118201210

IUPACS-[2-(4-methylphenoxy)ethyl] ethanethioate
SMILESCC(=O)SCCOc1ccc(C)cc1
InChIInChI=1S/C11H14O2S/c1-9-3-5-11(6-4-9)13-7-8-14-10(2)12/h3-6H,7-8H2,1-2H3
InChIKeyZEYSPWMNWQDUSE-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.65
Rot. Bonds4

About S-[2-(4-methylphenoxy)ethyl] ethanethioate

S-[2-(4-methylphenoxy)ethyl] ethanethioate (PubChem CID 118201210) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is S-[2-(4-methylphenoxy)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(4-methylphenoxy)ethyl] ethanethioate
PubChem CID118201210
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC NameS-[2-(4-methylphenoxy)ethyl] ethanethioate
SMILESCC(=O)SCCOc1ccc(C)cc1
InChIInChI=1S/C11H14O2S/c1-9-3-5-11(6-4-9)13-7-8-14-10(2)12/h3-6H,7-8H2,1-2H3
InChIKeyZEYSPWMNWQDUSE-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)ethyl carbamodithioate
CID 2294136
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
CID 93031279
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
2-[2-(4-methylphenoxy)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731594
methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate
CID 60627947
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409306
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
2-[2-(4-methylphenoxy)ethylsulfanyl]ethanamine
CID 28918398
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
1-hydroxy-4-(4-methylphenoxy)butan-2-one
CID 95437360

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-methylphenoxy)ethyl] ethanethioate?
The IUPAC name of S-[2-(4-methylphenoxy)ethyl] ethanethioate (CID 118201210) is S-[2-(4-methylphenoxy)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(4-methylphenoxy)ethyl] ethanethioate?
The canonical SMILES for S-[2-(4-methylphenoxy)ethyl] ethanethioate is CC(=O)SCCOc1ccc(C)cc1.
What is the InChIKey of S-[2-(4-methylphenoxy)ethyl] ethanethioate?
The InChIKey is ZEYSPWMNWQDUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-9-3-5-11(6-4-9)13-7-8-14-10(2)12/h3-6H,7-8H2,1-2H3.
What are the key properties of S-[2-(4-methylphenoxy)ethyl] ethanethioate?
S-[2-(4-methylphenoxy)ethyl] ethanethioate has a molecular weight of 210.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-methylphenoxy)ethyl] ethanethioate is sourced from PubChem (CID 118201210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).