ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate

C12H23NO3S — CID 54890566

IUPACethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
SMILESCCOC(=O)C(CCSC)NCC1CCCO1
InChIInChI=1S/C12H23NO3S/c1-3-15-12(14)11(6-8-17-2)13-9-10-5-4-7-16-10/h10-11,13H,3-9H2,1-2H3
InChIKeyALXVYHGFMXNNEM-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.44
Rot. Bonds8

About ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate

ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate (PubChem CID 54890566) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
PubChem CID54890566
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nameethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate
SMILESCCOC(=O)C(CCSC)NCC1CCCO1
InChIInChI=1S/C12H23NO3S/c1-3-15-12(14)11(6-8-17-2)13-9-10-5-4-7-16-10/h10-11,13H,3-9H2,1-2H3
InChIKeyALXVYHGFMXNNEM-UHFFFAOYSA-N
XLogP1.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)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 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate?
The IUPAC name of ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate (CID 54890566) is ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate.
What is the SMILES notation for ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate?
The canonical SMILES for ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate is CCOC(=O)C(CCSC)NCC1CCCO1.
What is the InChIKey of ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate?
The InChIKey is ALXVYHGFMXNNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-15-12(14)11(6-8-17-2)13-9-10-5-4-7-16-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate?
ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate has a molecular weight of 261.39 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-2-(oxolan-2-ylmethylamino)butanoate is sourced from PubChem (CID 54890566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).