sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate

C13H15NaO3S — CID 158153918

IUPACsodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate
SMILESCC(=O)Oc1ccccc1C(C)(C)CC([O-])=S.[Na+]
InChIInChI=1S/C13H16O3S.Na/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);/q;+1/p-1
InChIKeyFVLLQBXSWIWCNU-UHFFFAOYSA-M
MW274.32 g/mol
LogP-1.03
Rot. Bonds4

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

sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate (PubChem CID 158153918) has the molecular formula C13H15NaO3S and a molecular weight of 274.32 g/mol. Its IUPAC name is sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate.

Molecular Properties

Compound Namesodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate
PubChem CID158153918
Molecular FormulaC13H15NaO3S
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Namesodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate
SMILESCC(=O)Oc1ccccc1C(C)(C)CC([O-])=S.[Na+]
InChIInChI=1S/C13H16O3S.Na/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);/q;+1/p-1
InChIKeyFVLLQBXSWIWCNU-UHFFFAOYSA-M
XLogP-1.03
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate?
The IUPAC name of sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate (CID 158153918) is sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate.
What is the SMILES notation for sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate?
The canonical SMILES for sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate is CC(=O)Oc1ccccc1C(C)(C)CC([O-])=S.[Na+].
What is the InChIKey of sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate?
The InChIKey is FVLLQBXSWIWCNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O3S.Na/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);/q;+1/p-1.
What are the key properties of sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate?
sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate has a molecular weight of 274.32 g/mol, XLogP of -1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate is sourced from PubChem (CID 158153918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).