[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate

C19H22O3S — CID 122646332

IUPAC[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C19H22O3S/c1-12-8-14(3)19(9-13(12)2)21-10-17-16(11-23)6-5-7-18(17)22-15(4)20/h5-9,23H,10-11H2,1-4H3
InChIKeyHIYSEPKDVNAVQW-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.55
Rot. Bonds5

About [3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate

[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate (PubChem CID 122646332) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is [3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate
PubChem CID122646332
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C19H22O3S/c1-12-8-14(3)19(9-13(12)2)21-10-17-16(11-23)6-5-7-18(17)22-15(4)20/h5-9,23H,10-11H2,1-4H3
InChIKeyHIYSEPKDVNAVQW-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate?
The IUPAC name of [3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate (CID 122646332) is [3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate.
What is the SMILES notation for [3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate?
The canonical SMILES for [3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate is CC(=O)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of [3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate?
The InChIKey is HIYSEPKDVNAVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-12-8-14(3)19(9-13(12)2)21-10-17-16(11-23)6-5-7-18(17)22-15(4)20/h5-9,23H,10-11H2,1-4H3.
What are the key properties of [3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate?
[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate has a molecular weight of 330.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate is sourced from PubChem (CID 122646332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).