ethyl 2-[methyl(thiolan-3-yl)amino]butanoate

C11H21NO2S — CID 64660445

IUPACethyl 2-[methyl(thiolan-3-yl)amino]butanoate
SMILESCCOC(=O)C(CC)N(C)C1CCSC1
InChIInChI=1S/C11H21NO2S/c1-4-10(11(13)14-5-2)12(3)9-6-7-15-8-9/h9-10H,4-8H2,1-3H3
InChIKeyYNFITRJBGGRBTC-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.77
Rot. Bonds5

About ethyl 2-[methyl(thiolan-3-yl)amino]butanoate

ethyl 2-[methyl(thiolan-3-yl)amino]butanoate (PubChem CID 64660445) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is ethyl 2-[methyl(thiolan-3-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[methyl(thiolan-3-yl)amino]butanoate
PubChem CID64660445
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Nameethyl 2-[methyl(thiolan-3-yl)amino]butanoate
SMILESCCOC(=O)C(CC)N(C)C1CCSC1
InChIInChI=1S/C11H21NO2S/c1-4-10(11(13)14-5-2)12(3)9-6-7-15-8-9/h9-10H,4-8H2,1-3H3
InChIKeyYNFITRJBGGRBTC-UHFFFAOYSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl(thiolan-3-yl)amino]butanoate?
The IUPAC name of ethyl 2-[methyl(thiolan-3-yl)amino]butanoate (CID 64660445) is ethyl 2-[methyl(thiolan-3-yl)amino]butanoate.
What is the SMILES notation for ethyl 2-[methyl(thiolan-3-yl)amino]butanoate?
The canonical SMILES for ethyl 2-[methyl(thiolan-3-yl)amino]butanoate is CCOC(=O)C(CC)N(C)C1CCSC1.
What is the InChIKey of ethyl 2-[methyl(thiolan-3-yl)amino]butanoate?
The InChIKey is YNFITRJBGGRBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-4-10(11(13)14-5-2)12(3)9-6-7-15-8-9/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-[methyl(thiolan-3-yl)amino]butanoate?
ethyl 2-[methyl(thiolan-3-yl)amino]butanoate has a molecular weight of 231.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl(thiolan-3-yl)amino]butanoate is sourced from PubChem (CID 64660445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).