[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate

C21H25NO4S — CID 8701050

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C21H25NO4S/c1-21(2,3)15-9-5-7-11-17(15)25-14-20(24)26-13-19(23)22-16-10-6-8-12-18(16)27-4/h5-12H,13-14H2,1-4H3,(H,22,23)
InChIKeyCCKLNWUYQUDZLC-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.27
Rot. Bonds7

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate (PubChem CID 8701050) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
PubChem CID8701050
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C21H25NO4S/c1-21(2,3)15-9-5-7-11-17(15)25-14-20(24)26-13-19(23)22-16-10-6-8-12-18(16)27-4/h5-12H,13-14H2,1-4H3,(H,22,23)
InChIKeyCCKLNWUYQUDZLC-UHFFFAOYSA-N
XLogP4.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701075
[2-(2-methylsulfonylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 9309760
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701014
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609898
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701080
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905852
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701125
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(2-fluorophenoxy)acetate
CID 2358318
2-(2-tert-butylphenoxy)-N-(2-iodophenyl)acetamide
CID 36678366
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701384
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753577
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 8024516

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate (CID 8701050) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate is CSc1ccccc1NC(=O)COC(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate?
The InChIKey is CCKLNWUYQUDZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-21(2,3)15-9-5-7-11-17(15)25-14-20(24)26-13-19(23)22-16-10-6-8-12-18(16)27-4/h5-12H,13-14H2,1-4H3,(H,22,23).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate has a molecular weight of 387.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate is sourced from PubChem (CID 8701050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).