[phenoxy(phenyl)methyl]sulfanyl acetate

C15H14O3S — CID 70386968

IUPAC[phenoxy(phenyl)methyl]sulfanyl acetate
SMILESCC(=O)OSC(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C15H14O3S/c1-12(16)18-19-15(13-8-4-2-5-9-13)17-14-10-6-3-7-11-14/h2-11,15H,1H3
InChIKeyPSSRHWYZJJNWHS-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.98
Rot. Bonds5

About [phenoxy(phenyl)methyl]sulfanyl acetate

[phenoxy(phenyl)methyl]sulfanyl acetate (PubChem CID 70386968) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is [phenoxy(phenyl)methyl]sulfanyl acetate.

Molecular Properties

Compound Name[phenoxy(phenyl)methyl]sulfanyl acetate
PubChem CID70386968
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name[phenoxy(phenyl)methyl]sulfanyl acetate
SMILESCC(=O)OSC(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C15H14O3S/c1-12(16)18-19-15(13-8-4-2-5-9-13)17-14-10-6-3-7-11-14/h2-11,15H,1H3
InChIKeyPSSRHWYZJJNWHS-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-acetylphenoxy)-2-phenylacetic acid
CID 7062308
CID 53446480
CID 53446480
2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555
N-pentan-3-yl-2-phenoxy-2-phenylacetamide
CID 55752773
phenyl acetate;hydroiodide
CID 172788123
sodium;phenyl acetate;sulfur dioxide
CID 172838332
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
3-methylbut-3-en-2-yloxybenzene
CID 564925
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
4-[[(4-aminophenyl)-phenoxymethyl]sulfanyl-phenoxymethyl]aniline
CID 69079297
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
1-chloro-1-phenoxybutane-2,3-dione
CID 87706379

Frequently Asked Questions

What is the IUPAC name of [phenoxy(phenyl)methyl]sulfanyl acetate?
The IUPAC name of [phenoxy(phenyl)methyl]sulfanyl acetate (CID 70386968) is [phenoxy(phenyl)methyl]sulfanyl acetate.
What is the SMILES notation for [phenoxy(phenyl)methyl]sulfanyl acetate?
The canonical SMILES for [phenoxy(phenyl)methyl]sulfanyl acetate is CC(=O)OSC(Oc1ccccc1)c1ccccc1.
What is the InChIKey of [phenoxy(phenyl)methyl]sulfanyl acetate?
The InChIKey is PSSRHWYZJJNWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-12(16)18-19-15(13-8-4-2-5-9-13)17-14-10-6-3-7-11-14/h2-11,15H,1H3.
What are the key properties of [phenoxy(phenyl)methyl]sulfanyl acetate?
[phenoxy(phenyl)methyl]sulfanyl acetate has a molecular weight of 274.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenoxy(phenyl)methyl]sulfanyl acetate is sourced from PubChem (CID 70386968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).