sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate

C15H19NaO3S — CID 140866927

IUPACsodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate
SMILESCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC([O-])=S.[Na+]
InChIInChI=1S/C15H20O3S.Na/c1-9-6-10(2)14(12(7-9)18-11(3)16)15(4,5)8-13(17)19;/h6-7H,8H2,1-5H3,(H,17,19);/q;+1/p-1
InChIKeyLWLHXZAHWAFNMX-UHFFFAOYSA-M
MW302.37 g/mol
LogP-0.41
Rot. Bonds4

About sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate

sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate (PubChem CID 140866927) has the molecular formula C15H19NaO3S and a molecular weight of 302.37 g/mol. Its IUPAC name is sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate.

Molecular Properties

Compound Namesodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate
PubChem CID140866927
Molecular FormulaC15H19NaO3S
Molecular Weight302.37 g/mol
Exact Mass302.10
IUPAC Namesodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate
SMILESCC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC([O-])=S.[Na+]
InChIInChI=1S/C15H20O3S.Na/c1-9-6-10(2)14(12(7-9)18-11(3)16)15(4,5)8-13(17)19;/h6-7H,8H2,1-5H3,(H,17,19);/q;+1/p-1
InChIKeyLWLHXZAHWAFNMX-UHFFFAOYSA-M
XLogP-0.41
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 5-0.41
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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Related Compounds

sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate
CID 159986070
disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane
CID 175147861
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 175837302
4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 171526449
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
CID 156861229
2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid
CID 142512620
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
(2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 175837258
4-[2,4-dimethyl-6-(2-methylprop-2-enoxy)phenyl]-4-methylpentan-2-one
CID 153346340
[2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate
CID 166468593

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate?
The IUPAC name of sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate (CID 140866927) is sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate.
What is the SMILES notation for sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate?
The canonical SMILES for sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate is CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC([O-])=S.[Na+].
What is the InChIKey of sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate?
The InChIKey is LWLHXZAHWAFNMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O3S.Na/c1-9-6-10(2)14(12(7-9)18-11(3)16)15(4,5)8-13(17)19;/h6-7H,8H2,1-5H3,(H,17,19);/q;+1/p-1.
What are the key properties of sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate?
sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate has a molecular weight of 302.37 g/mol, XLogP of -0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate is sourced from PubChem (CID 140866927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).