disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane

C15H22Na2O5S2 — CID 175147861

IUPACdisodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane
SMILESCCC(C)(C)c1c(C)cc(C)cc1OC(C)=O.O=S([O-])([O-])=S.[Na+].[Na+]
InChIInChI=1S/C15H22O2.2Na.H2O3S2/c1-7-15(5,6)14-11(3)8-10(2)9-13(14)17-12(4)16;;;1-5(2,3)4/h8-9H,7H2,1-6H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyHJWYUWHZYMDHNV-UHFFFAOYSA-L
MW392.45 g/mol
LogP-3.08
Rot. Bonds3

About disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane

disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane (PubChem CID 175147861) has the molecular formula C15H22Na2O5S2 and a molecular weight of 392.45 g/mol. Its IUPAC name is disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Namedisodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane
PubChem CID175147861
Molecular FormulaC15H22Na2O5S2
Molecular Weight392.45 g/mol
Exact Mass392.07
IUPAC Namedisodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane
SMILESCCC(C)(C)c1c(C)cc(C)cc1OC(C)=O.O=S([O-])([O-])=S.[Na+].[Na+]
InChIInChI=1S/C15H22O2.2Na.H2O3S2/c1-7-15(5,6)14-11(3)8-10(2)9-13(14)17-12(4)16;;;1-5(2,3)4/h8-9H,7H2,1-6H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyHJWYUWHZYMDHNV-UHFFFAOYSA-L
XLogP-3.08
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 5-3.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate
CID 140866927
sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate
CID 159986070
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
CID 156861229
furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 175837302
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
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
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane
CID 145016623
2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid
CID 142512620
[2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate
CID 166468593
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate
CID 155685112

Frequently Asked Questions

What is the IUPAC name of disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane (CID 175147861) is disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane is CCC(C)(C)c1c(C)cc(C)cc1OC(C)=O.O=S([O-])([O-])=S.[Na+].[Na+].
What is the InChIKey of disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is HJWYUWHZYMDHNV-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H22O2.2Na.H2O3S2/c1-7-15(5,6)14-11(3)8-10(2)9-13(14)17-12(4)16;;;1-5(2,3)4/h8-9H,7H2,1-6H3;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane?
disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 392.45 g/mol, XLogP of -3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 175147861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).