methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate

C8H15NO4S — CID 66096203

IUPACmethyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate
SMILESCOC(=O)CC1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-13-7(10)4-8(5-9)2-3-14(11,12)6-8/h2-6,9H2,1H3
InChIKeyKAPKFCMFANBQIM-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.69
Rot. Bonds3

About methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate

methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 66096203) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate
PubChem CID66096203
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate
SMILESCOC(=O)CC1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-13-7(10)4-8(5-9)2-3-14(11,12)6-8/h2-6,9H2,1H3
InChIKeyKAPKFCMFANBQIM-UHFFFAOYSA-N
XLogP-0.69
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate (CID 66096203) is methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate is COC(=O)CC1(CN)CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is KAPKFCMFANBQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-13-7(10)4-8(5-9)2-3-14(11,12)6-8/h2-6,9H2,1H3.
What are the key properties of methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate?
methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 221.28 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 66096203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).