3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid

C20H20O3S — CID 139312263

IUPAC3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid
SMILESC=C(SC(C(=O)O)=C(C)C)c1ccc(Oc2cccc(C)c2)cc1
InChIInChI=1S/C20H20O3S/c1-13(2)19(20(21)22)24-15(4)16-8-10-17(11-9-16)23-18-7-5-6-14(3)12-18/h5-12H,4H2,1-3H3,(H,21,22)
InChIKeyHDSVRJDETJXTQW-UHFFFAOYSA-N
MW340.44 g/mol
LogP5.87
Rot. Bonds6

About 3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid

3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid (PubChem CID 139312263) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is 3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid
PubChem CID139312263
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid
SMILESC=C(SC(C(=O)O)=C(C)C)c1ccc(Oc2cccc(C)c2)cc1
InChIInChI=1S/C20H20O3S/c1-13(2)19(20(21)22)24-15(4)16-8-10-17(11-9-16)23-18-7-5-6-14(3)12-18/h5-12H,4H2,1-3H3,(H,21,22)
InChIKeyHDSVRJDETJXTQW-UHFFFAOYSA-N
XLogP5.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid
CID 139311192
1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene
CID 142235703
1-methyl-3-phenoxybenzene;hydrochloride
CID 175116002
N-(4-acetylphenyl)-4-(3-methylphenoxy)benzamide
CID 16650962
1-methyl-3-[4-[4-(3-methylphenoxy)phenyl]phenoxy]benzene
CID 22967305
N-benzhydryl-4-(3-methylphenoxy)benzamide
CID 16650995
[4-[3-[4-(4-methylbenzoyl)phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90192164
N-[4-(3-methylphenoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 7925023
N-(3-methylphenyl)-4-phenoxybenzamide
CID 7946520
N-(4-chlorophenyl)-4-(3-methylphenoxy)benzamide
CID 16650944
4-fluoro-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 2114068
N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)benzamide
CID 16650988

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid?
The IUPAC name of 3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid (CID 139312263) is 3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid?
The canonical SMILES for 3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid is C=C(SC(C(=O)O)=C(C)C)c1ccc(Oc2cccc(C)c2)cc1.
What is the InChIKey of 3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid?
The InChIKey is HDSVRJDETJXTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3S/c1-13(2)19(20(21)22)24-15(4)16-8-10-17(11-9-16)23-18-7-5-6-14(3)12-18/h5-12H,4H2,1-3H3,(H,21,22).
What are the key properties of 3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid?
3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid has a molecular weight of 340.44 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-[4-(3-methylphenoxy)phenyl]ethenylsulfanyl]but-2-enoic acid is sourced from PubChem (CID 139312263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).