1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate

C14H18O2S — CID 156761883

IUPAC1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)c1ccc(SC)cc1
InChIInChI=1S/C14H18O2S/c1-5-13(16-14(15)10(2)3)11-6-8-12(17-4)9-7-11/h6-9,13H,2,5H2,1,3-4H3
InChIKeyJAKJUYMRQBTELQ-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.98
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate

1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate (PubChem CID 156761883) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate
PubChem CID156761883
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)c1ccc(SC)cc1
InChIInChI=1S/C14H18O2S/c1-5-13(16-14(15)10(2)3)11-6-8-12(17-4)9-7-11/h6-9,13H,2,5H2,1,3-4H3
InChIKeyJAKJUYMRQBTELQ-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate
CID 156761879
1-(4-propylphenyl)propyl 2-methylprop-2-enoate
CID 174497650
[2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate
CID 156761872
ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
CID 43186439
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
1-(2-propylphenyl)propyl 2-methylprop-2-enoate
CID 174492886
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
1-(4-methylsulfanylphenyl)propan-1-ol
CID 55269333
1-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 175289808
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
[1-phenyl-2-[trihydroxy(phenyl)-λ5-phosphanyl]ethyl] 2-methylprop-2-enoate
CID 70145187

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate?
The IUPAC name of 1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate (CID 156761883) is 1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)c1ccc(SC)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate?
The InChIKey is JAKJUYMRQBTELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-5-13(16-14(15)10(2)3)11-6-8-12(17-4)9-7-11/h6-9,13H,2,5H2,1,3-4H3.
What are the key properties of 1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate?
1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate has a molecular weight of 250.36 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 156761883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).