methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate

C10H19NO4S — CID 66098324

IUPACmethyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate
SMILESCOC(=O)CC1(C(C)N)CCCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-8(11)10(6-9(12)15-2)4-3-5-16(13,14)7-10/h8H,3-7,11H2,1-2H3
InChIKeyHIBURCUFQGGAKP-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.09
Rot. Bonds3

About methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate

methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate (PubChem CID 66098324) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate
PubChem CID66098324
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate
SMILESCOC(=O)CC1(C(C)N)CCCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-8(11)10(6-9(12)15-2)4-3-5-16(13,14)7-10/h8H,3-7,11H2,1-2H3
InChIKeyHIBURCUFQGGAKP-UHFFFAOYSA-N
XLogP0.09
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate?
The IUPAC name of methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate (CID 66098324) is methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate.
What is the SMILES notation for methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate?
The canonical SMILES for methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate is COC(=O)CC1(C(C)N)CCCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate?
The InChIKey is HIBURCUFQGGAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-8(11)10(6-9(12)15-2)4-3-5-16(13,14)7-10/h8H,3-7,11H2,1-2H3.
What are the key properties of methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate?
methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate has a molecular weight of 249.33 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-aminoethyl)-1,1-dioxothian-3-yl]acetate is sourced from PubChem (CID 66098324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).