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

C16H22O2S — CID 156761879

IUPAC1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCC)c1ccc(SC)cc1
InChIInChI=1S/C16H22O2S/c1-5-6-7-15(18-16(17)12(2)3)13-8-10-14(19-4)11-9-13/h8-11,15H,2,5-7H2,1,3-4H3
InChIKeyWBSRALJDINRVNB-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.76
Rot. Bonds7

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

1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate (PubChem CID 156761879) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate
PubChem CID156761879
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCC)c1ccc(SC)cc1
InChIInChI=1S/C16H22O2S/c1-5-6-7-15(18-16(17)12(2)3)13-8-10-14(19-4)11-9-13/h8-11,15H,2,5-7H2,1,3-4H3
InChIKeyWBSRALJDINRVNB-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.76
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)propyl 2-methylprop-2-enoate
CID 156761883
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
[2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate
CID 156761872
1-(4-propylphenyl)propyl 2-methylprop-2-enoate
CID 174497650
1-(2-propyl-1H-imidazol-5-yl)pentyl 2-methylprop-2-enoate
CID 139855136
[(1S)-1-phenylpentyl] acetate
CID 12651064
(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 23431556
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
1-methoxypentyl 2-methylprop-2-enoate
CID 140764289
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate?
The IUPAC name of 1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate (CID 156761879) is 1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCC)c1ccc(SC)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate?
The InChIKey is WBSRALJDINRVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-5-6-7-15(18-16(17)12(2)3)13-8-10-14(19-4)11-9-13/h8-11,15H,2,5-7H2,1,3-4H3.
What are the key properties of 1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate?
1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate has a molecular weight of 278.42 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 156761879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).