3-(2-acetyloxyphenyl)-3-methylbutanethioate

C13H15O3S- — CID 140866918

IUPAC3-(2-acetyloxyphenyl)-3-methylbutanethioate
SMILESCC(=O)Oc1ccccc1C(C)(C)CC(=O)[S-]
InChIInChI=1S/C13H16O3S/c1-9(14)16-11-7-5-4-6-10(11)13(2,3)8-12(15)17/h4-7H,8H2,1-3H3,(H,15,17)/p-1
InChIKeyGOGMXLJZZNFEIX-UHFFFAOYSA-M
MW251.33 g/mol
LogP2.35
Rot. Bonds4

About 3-(2-acetyloxyphenyl)-3-methylbutanethioate

3-(2-acetyloxyphenyl)-3-methylbutanethioate (PubChem CID 140866918) has the molecular formula C13H15O3S- and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(2-acetyloxyphenyl)-3-methylbutanethioate.

Molecular Properties

Compound Name3-(2-acetyloxyphenyl)-3-methylbutanethioate
PubChem CID140866918
Molecular FormulaC13H15O3S-
Molecular Weight251.33 g/mol
Exact Mass251.07
IUPAC Name3-(2-acetyloxyphenyl)-3-methylbutanethioate
SMILESCC(=O)Oc1ccccc1C(C)(C)CC(=O)[S-]
InChIInChI=1S/C13H16O3S/c1-9(14)16-11-7-5-4-6-10(11)13(2,3)8-12(15)17/h4-7H,8H2,1-3H3,(H,15,17)/p-1
InChIKeyGOGMXLJZZNFEIX-UHFFFAOYSA-M
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 158153918
sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate
CID 122589250
[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate
CID 122589207
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
CID 123184057
CID 123184057
[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate
CID 156765059
4-(2-ethoxyphenyl)-4-methylpentan-2-one
CID 64717616
4-[2-(2-methoxyethoxy)phenyl]-4-methylpentan-2-one
CID 113438517
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate
CID 156763423
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyloxyphenyl)-3-methylbutanethioate?
The IUPAC name of 3-(2-acetyloxyphenyl)-3-methylbutanethioate (CID 140866918) is 3-(2-acetyloxyphenyl)-3-methylbutanethioate.
What is the SMILES notation for 3-(2-acetyloxyphenyl)-3-methylbutanethioate?
The canonical SMILES for 3-(2-acetyloxyphenyl)-3-methylbutanethioate is CC(=O)Oc1ccccc1C(C)(C)CC(=O)[S-].
What is the InChIKey of 3-(2-acetyloxyphenyl)-3-methylbutanethioate?
The InChIKey is GOGMXLJZZNFEIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O3S/c1-9(14)16-11-7-5-4-6-10(11)13(2,3)8-12(15)17/h4-7H,8H2,1-3H3,(H,15,17)/p-1.
What are the key properties of 3-(2-acetyloxyphenyl)-3-methylbutanethioate?
3-(2-acetyloxyphenyl)-3-methylbutanethioate has a molecular weight of 251.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyloxyphenyl)-3-methylbutanethioate is sourced from PubChem (CID 140866918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).