methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate

C14H17NO4S — CID 14211171

IUPACmethyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(SC(=O)N(C)C)cc1
InChIInChI=1S/C14H17NO4S/c1-15(2)14(18)20-11-6-4-10(5-7-11)12(16)8-9-13(17)19-3/h4-7H,8-9H2,1-3H3
InChIKeyIOPXSQGFUIXXCW-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.60
Rot. Bonds5

About methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate

methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate (PubChem CID 14211171) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate
PubChem CID14211171
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(SC(=O)N(C)C)cc1
InChIInChI=1S/C14H17NO4S/c1-15(2)14(18)20-11-6-4-10(5-7-11)12(16)8-9-13(17)19-3/h4-7H,8-9H2,1-3H3
InChIKeyIOPXSQGFUIXXCW-UHFFFAOYSA-N
XLogP2.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56532906
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CID 18786415
methyl 4-oxo-4-(4-phenylphenyl)butanoate
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methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
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methyl 4-oxo-4-(4-propylphenyl)butanoate
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methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170470451
methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170467063
methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
CID 54095020
methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate
CID 12016834
methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate
CID 171871232
methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate
CID 160754941
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate (CID 14211171) is methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(SC(=O)N(C)C)cc1.
What is the InChIKey of methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate?
The InChIKey is IOPXSQGFUIXXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-15(2)14(18)20-11-6-4-10(5-7-11)12(16)8-9-13(17)19-3/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate?
methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate has a molecular weight of 295.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 14211171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).