2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate

C12H19NO3S — CID 155594438

IUPAC2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate
SMILESCSC(=O)C#CC(C)(C)N(C)CCOC(C)=O
InChIInChI=1S/C12H19NO3S/c1-10(14)16-9-8-13(4)12(2,3)7-6-11(15)17-5/h8-9H2,1-5H3
InChIKeySPBPKXRPYJYWFZ-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.15
Rot. Bonds4

About 2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate

2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate (PubChem CID 155594438) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate.

Molecular Properties

Compound Name2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate
PubChem CID155594438
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate
SMILESCSC(=O)C#CC(C)(C)N(C)CCOC(C)=O
InChIInChI=1S/C12H19NO3S/c1-10(14)16-9-8-13(4)12(2,3)7-6-11(15)17-5/h8-9H2,1-5H3
InChIKeySPBPKXRPYJYWFZ-UHFFFAOYSA-N
XLogP1.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate?
The IUPAC name of 2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate (CID 155594438) is 2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate.
What is the SMILES notation for 2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate?
The canonical SMILES for 2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate is CSC(=O)C#CC(C)(C)N(C)CCOC(C)=O.
What is the InChIKey of 2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate?
The InChIKey is SPBPKXRPYJYWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-10(14)16-9-8-13(4)12(2,3)7-6-11(15)17-5/h8-9H2,1-5H3.
What are the key properties of 2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate?
2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate has a molecular weight of 257.35 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2-methyl-5-methylsulfanyl-5-oxopent-3-yn-2-yl)amino]ethyl acetate is sourced from PubChem (CID 155594438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).