2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate

C13H16O2S — CID 165383428

IUPAC2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccccc1C
InChIInChI=1S/C13H16O2S/c1-10(2)13(14)15-8-9-16-12-7-5-4-6-11(12)3/h4-7H,1,8-9H2,2-3H3
InChIKeyVJSYYKSTLQEERY-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.21
Rot. Bonds5

About 2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate

2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate (PubChem CID 165383428) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate
PubChem CID165383428
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccccc1C
InChIInChI=1S/C13H16O2S/c1-10(2)13(14)15-8-9-16-12-7-5-4-6-11(12)3/h4-7H,1,8-9H2,2-3H3
InChIKeyVJSYYKSTLQEERY-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-triphenylsilylsulfanylethyl 2-methylprop-2-enoate
CID 102034522
2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate
CID 57001290
3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 10156538
2-(2,3-dimethylphenoxy)ethyl 2-methylprop-2-enoate
CID 151897080
3-benzhydrylsilylpropyl 2-methylprop-2-enoate
CID 152767258
ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene
CID 54340892
1-ethenyl-2-methylbenzene;2-methylpropyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
CID 6452908
2-(2-formyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 129205712
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate (CID 165383428) is 2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSc1ccccc1C.
What is the InChIKey of 2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate?
The InChIKey is VJSYYKSTLQEERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-10(2)13(14)15-8-9-16-12-7-5-4-6-11(12)3/h4-7H,1,8-9H2,2-3H3.
What are the key properties of 2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate?
2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate has a molecular weight of 236.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 165383428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).