ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate

C13H25NO2S — CID 107133637

IUPACethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate
SMILESCCOC(=O)CC(C1CCSC1)N(CC)CC
InChIInChI=1S/C13H25NO2S/c1-4-14(5-2)12(9-13(15)16-6-3)11-7-8-17-10-11/h11-12H,4-10H2,1-3H3
InChIKeyHIQMQVISZKTIGC-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.40
Rot. Bonds7

About ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate

ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate (PubChem CID 107133637) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate
PubChem CID107133637
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Nameethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate
SMILESCCOC(=O)CC(C1CCSC1)N(CC)CC
InChIInChI=1S/C13H25NO2S/c1-4-14(5-2)12(9-13(15)16-6-3)11-7-8-17-10-11/h11-12H,4-10H2,1-3H3
InChIKeyHIQMQVISZKTIGC-UHFFFAOYSA-N
XLogP2.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-(2-methoxyethyl)-1-(thiolan-3-yl)ethane-1,2-diamine
CID 107132663
2-ethoxy-2-(thiolan-3-yl)acetic acid
CID 107133941
ethyl 2-[hydroxy(thiolan-3-yl)methyl]-3-methylbutanoate
CID 107133579
ethyl 3-cyclopropylbutanoate
CID 47078610
ethyl 2-[2-(dimethylamino)ethylamino]-2-(thiolan-3-yl)acetate
CID 107133046
methyl 3-(thiolan-3-yl)butanoate
CID 176838272
ethyl 2-(thiolan-3-ylamino)acetate
CID 60811995
methyl 4-hydroxy-3-methyl-4-(thiolan-3-yl)butanoate
CID 107133426
methyl 2-(thiolan-3-yl)propanoate
CID 176838406
ethyl 2-[methyl(thiolan-3-yl)amino]butanoate
CID 64660445
methyl 3-hydroxy-2-(thiolan-3-yl)propanoate
CID 117238513
2-(ethylamino)-2-(thiolan-3-yl)acetamide
CID 107132951

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate?
The IUPAC name of ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate (CID 107133637) is ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate?
The canonical SMILES for ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate is CCOC(=O)CC(C1CCSC1)N(CC)CC.
What is the InChIKey of ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate?
The InChIKey is HIQMQVISZKTIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-4-14(5-2)12(9-13(15)16-6-3)11-7-8-17-10-11/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate?
ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate has a molecular weight of 259.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(diethylamino)-3-(thiolan-3-yl)propanoate is sourced from PubChem (CID 107133637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).