ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate

C12H23NO4S — CID 64541828

IUPACethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate
SMILESCCOC(=O)CC1(N(CC)CC)CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-4-13(5-2)12(9-11(14)17-6-3)7-8-18(15,16)10-12/h4-10H2,1-3H3
InChIKeyCMKSQNVJZJGXNR-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.84
Rot. Bonds6

About ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate

ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 64541828) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate
PubChem CID64541828
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Nameethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate
SMILESCCOC(=O)CC1(N(CC)CC)CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-4-13(5-2)12(9-11(14)17-6-3)7-8-18(15,16)10-12/h4-10H2,1-3H3
InChIKeyCMKSQNVJZJGXNR-UHFFFAOYSA-N
XLogP0.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate (CID 64541828) is ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate is CCOC(=O)CC1(N(CC)CC)CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is CMKSQNVJZJGXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-4-13(5-2)12(9-11(14)17-6-3)7-8-18(15,16)10-12/h4-10H2,1-3H3.
What are the key properties of ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate?
ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 277.39 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 64541828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).