sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate

C18H25NaO3S — CID 159986070

IUPACsodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate
SMILESCc1cc(C)c(C(C)(C)CC([O-])=S)c(OC(=O)C(C)(C)C)c1.[Na+]
InChIInChI=1S/C18H26O3S.Na/c1-11-8-12(2)15(18(6,7)10-14(19)22)13(9-11)21-16(20)17(3,4)5;/h8-9H,10H2,1-7H3,(H,19,22);/q;+1/p-1
InChIKeyOGISPEQWLCBQBJ-UHFFFAOYSA-M
MW344.45 g/mol
LogP0.61
Rot. Bonds4

About sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate

sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate (PubChem CID 159986070) has the molecular formula C18H25NaO3S and a molecular weight of 344.45 g/mol. Its IUPAC name is sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate.

Molecular Properties

Compound Namesodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate
PubChem CID159986070
Molecular FormulaC18H25NaO3S
Molecular Weight344.45 g/mol
Exact Mass344.14
IUPAC Namesodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate
SMILESCc1cc(C)c(C(C)(C)CC([O-])=S)c(OC(=O)C(C)(C)C)c1.[Na+]
InChIInChI=1S/C18H26O3S.Na/c1-11-8-12(2)15(18(6,7)10-14(19)22)13(9-11)21-16(20)17(3,4)5;/h8-9H,10H2,1-7H3,(H,19,22);/q;+1/p-1
InChIKeyOGISPEQWLCBQBJ-UHFFFAOYSA-M
XLogP0.61
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 50.61
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-acetyloxy-4,6-dimethylphenyl)-3-methylbutanethioate
CID 140866927
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
disodium;[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] acetate;dioxido-oxo-sulfanylidene-λ6-sulfane
CID 175147861
4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
5-(2,4-dimethyl-6-propan-2-yloxyphenyl)-2,5-dimethylhexan-3-one
CID 122674449
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 171526449
3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
CID 23575529
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane
CID 145016623
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoate
CID 167476953
2-[[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenoxy]carbonylamino]propanoic acid
CID 142512620
(5-methyl-2-phenylphenyl) 2,2-dimethylpropanoate
CID 135044858

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate?
The IUPAC name of sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate (CID 159986070) is sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate.
What is the SMILES notation for sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate?
The canonical SMILES for sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate is Cc1cc(C)c(C(C)(C)CC([O-])=S)c(OC(=O)C(C)(C)C)c1.[Na+].
What is the InChIKey of sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate?
The InChIKey is OGISPEQWLCBQBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26O3S.Na/c1-11-8-12(2)15(18(6,7)10-14(19)22)13(9-11)21-16(20)17(3,4)5;/h8-9H,10H2,1-7H3,(H,19,22);/q;+1/p-1.
What are the key properties of sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate?
sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate has a molecular weight of 344.45 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-(2,2-dimethylpropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanethioate is sourced from PubChem (CID 159986070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).