3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid

C17H16O3S — CID 77003425

IUPAC3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid
SMILESCSc1ccccc1OCc1ccccc1C=CC(=O)O
InChIInChI=1S/C17H16O3S/c1-21-16-9-5-4-8-15(16)20-12-14-7-3-2-6-13(14)10-11-17(18)19/h2-11H,12H2,1H3,(H,18,19)
InChIKeyDKDAIOOMDWXDQH-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.09
Rot. Bonds6

About 3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid

3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid (PubChem CID 77003425) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid
PubChem CID77003425
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid
SMILESCSc1ccccc1OCc1ccccc1C=CC(=O)O
InChIInChI=1S/C17H16O3S/c1-21-16-9-5-4-8-15(16)20-12-14-7-3-2-6-13(14)10-11-17(18)19/h2-11H,12H2,1H3,(H,18,19)
InChIKeyDKDAIOOMDWXDQH-UHFFFAOYSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.09
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

3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908599
2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoic acid
CID 104825491
3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908529
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 77010285
2-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]acetohydrazide
CID 115465259
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
(E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 43438791
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317
methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate
CID 104825492
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 103489613

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid (CID 77003425) is 3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid is CSc1ccccc1OCc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid?
The InChIKey is DKDAIOOMDWXDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-21-16-9-5-4-8-15(16)20-12-14-7-3-2-6-13(14)10-11-17(18)19/h2-11H,12H2,1H3,(H,18,19).
What are the key properties of 3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid?
3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid has a molecular weight of 300.38 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77003425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).