ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate

C14H27NO3S — CID 114248459

IUPACethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCCCSCC)C(C)(C)C
InChIInChI=1S/C14H27NO3S/c1-6-18-13(17)11(14(3,4)5)12(16)15-9-8-10-19-7-2/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyWKWHWKLFGUXYCK-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.47
Rot. Bonds8

About ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate

ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate (PubChem CID 114248459) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate
PubChem CID114248459
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Nameethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCCCSCC)C(C)(C)C
InChIInChI=1S/C14H27NO3S/c1-6-18-13(17)11(14(3,4)5)12(16)15-9-8-10-19-7-2/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyWKWHWKLFGUXYCK-UHFFFAOYSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate (CID 114248459) is ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NCCCSCC)C(C)(C)C.
What is the InChIKey of ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate?
The InChIKey is WKWHWKLFGUXYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-6-18-13(17)11(14(3,4)5)12(16)15-9-8-10-19-7-2/h11H,6-10H2,1-5H3,(H,15,16).
What are the key properties of ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate?
ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate has a molecular weight of 289.44 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethylsulfanylpropylcarbamoyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 114248459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).