2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate

C12H14O3S — CID 57001290

IUPAC2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccc(O)cc1
InChIInChI=1S/C12H14O3S/c1-9(2)12(14)15-7-8-16-11-5-3-10(13)4-6-11/h3-6,13H,1,7-8H2,2H3
InChIKeyNTRIBHXBZXAONA-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.60
Rot. Bonds5

About 2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate

2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate (PubChem CID 57001290) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate
PubChem CID57001290
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccc(O)cc1
InChIInChI=1S/C12H14O3S/c1-9(2)12(14)15-7-8-16-11-5-3-10(13)4-6-11/h3-6,13H,1,7-8H2,2H3
InChIKeyNTRIBHXBZXAONA-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
2-[2-[4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]phenyl]sulfinylphenyl]sulfanylethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 89252570
2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethylsulfanyl]phenyl]propan-2-yl]phenyl]sulfanylethoxy]ethyl 2-methylprop-2-enoate
CID 139719463
2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 146512335
2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate
CID 165383428
2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 66808695
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 23325645
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 10156538
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 158568782
2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 19020026

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate (CID 57001290) is 2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSc1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate?
The InChIKey is NTRIBHXBZXAONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9(2)12(14)15-7-8-16-11-5-3-10(13)4-6-11/h3-6,13H,1,7-8H2,2H3.
What are the key properties of 2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate?
2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate has a molecular weight of 238.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 57001290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).