ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate

C15H19ClO3S — CID 103289000

IUPACethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C15H19ClO3S/c1-4-19-14(18)15(2,3)13(17)10-20-9-11-7-5-6-8-12(11)16/h5-8H,4,9-10H2,1-3H3
InChIKeySKBUWAVPRZHUOH-UHFFFAOYSA-N
MW314.83 g/mol
LogP3.73
Rot. Bonds7

About ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate

ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate (PubChem CID 103289000) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate
PubChem CID103289000
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Nameethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C15H19ClO3S/c1-4-19-14(18)15(2,3)13(17)10-20-9-11-7-5-6-8-12(11)16/h5-8H,4,9-10H2,1-3H3
InChIKeySKBUWAVPRZHUOH-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 103289693
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
ethyl 2-amino-3-(2-chlorophenyl)-2-methylpropanoate
CID 53441221
ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate
CID 103289594
N-butan-2-yl-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 2889769
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate
CID 103289736
2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79015641
ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 103288026
ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate
CID 3462065
ethyl (2E)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]hydrazinylidene]cyclopentane-1-carboxylate
CID 6117341
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate (CID 103289000) is ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate?
The InChIKey is SKBUWAVPRZHUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3S/c1-4-19-14(18)15(2,3)13(17)10-20-9-11-7-5-6-8-12(11)16/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate?
ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate has a molecular weight of 314.83 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 103289000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).