(4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate

C15H20O3S — CID 59083873

IUPAC(4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1c(C)cc(C(C)(C)C)cc1S
InChIInChI=1S/C15H20O3S/c1-9-6-11(15(3,4)5)8-12(19)14(9)18-13(17)7-10(2)16/h6,8,19H,7H2,1-5H3
InChIKeyDQFQVMIENXCQOO-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.47
Rot. Bonds3

About (4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate

(4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate (PubChem CID 59083873) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate.

Molecular Properties

Compound Name(4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate
PubChem CID59083873
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1c(C)cc(C(C)(C)C)cc1S
InChIInChI=1S/C15H20O3S/c1-9-6-11(15(3,4)5)8-12(19)14(9)18-13(17)7-10(2)16/h6,8,19H,7H2,1-5H3
InChIKeyDQFQVMIENXCQOO-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 59083874
ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 58106112
ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate
CID 70797005
2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
[4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate
CID 139704594
butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate
CID 67234914
[4-tert-butyl-2-[ethoxycarbonyl(ethyl)amino]-6-methylphenyl] acetate
CID 134519998
(2-methyl-6-sulfanylphenyl) acetate
CID 174649835
[4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate
CID 139704605
2-amino-1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
CID 10082173
bis(4-tert-butylphenyl) propanedioate
CID 56991121
3-(3-oxobutanoyloxy)benzoic acid
CID 71330427

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate?
The IUPAC name of (4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate (CID 59083873) is (4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate.
What is the SMILES notation for (4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate?
The canonical SMILES for (4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate is CC(=O)CC(=O)Oc1c(C)cc(C(C)(C)C)cc1S.
What is the InChIKey of (4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate?
The InChIKey is DQFQVMIENXCQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-9-6-11(15(3,4)5)8-12(19)14(9)18-13(17)7-10(2)16/h6,8,19H,7H2,1-5H3.
What are the key properties of (4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate?
(4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate has a molecular weight of 280.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methyl-6-sulfanylphenyl) 3-oxobutanoate is sourced from PubChem (CID 59083873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).