ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate

C14H25NO3S — CID 104917148

IUPACethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate
SMILESC=CCSCCNC(=O)C(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C14H25NO3S/c1-6-9-19-10-8-15-12(16)11(14(3,4)5)13(17)18-7-2/h6,11H,1,7-10H2,2-5H3,(H,15,16)
InChIKeyJDMWKKFMLPDPMS-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.25
Rot. Bonds8

About ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate (PubChem CID 104917148) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate
PubChem CID104917148
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Nameethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate
SMILESC=CCSCCNC(=O)C(C(=O)OCC)C(C)(C)C
InChIInChI=1S/C14H25NO3S/c1-6-9-19-10-8-15-12(16)11(14(3,4)5)13(17)18-7-2/h6,11H,1,7-10H2,2-5H3,(H,15,16)
InChIKeyJDMWKKFMLPDPMS-UHFFFAOYSA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.25
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate (CID 104917148) is ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate is C=CCSCCNC(=O)C(C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate?
The InChIKey is JDMWKKFMLPDPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-6-9-19-10-8-15-12(16)11(14(3,4)5)13(17)18-7-2/h6,11H,1,7-10H2,2-5H3,(H,15,16).
What are the key properties of ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate has a molecular weight of 287.43 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate is sourced from PubChem (CID 104917148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).