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

C9H17NO4S — CID 66097664

IUPACmethyl 2-[3-(aminomethyl)-1,1-dioxothian-3-yl]acetate
SMILESCOC(=O)CC1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-14-8(11)5-9(6-10)3-2-4-15(12,13)7-9/h2-7,10H2,1H3
InChIKeyOCELDQGCLLOQRE-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.30
Rot. Bonds3

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

methyl 2-[3-(aminomethyl)-1,1-dioxothian-3-yl]acetate (PubChem CID 66097664) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)-1,1-dioxothian-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)-1,1-dioxothian-3-yl]acetate
PubChem CID66097664
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Namemethyl 2-[3-(aminomethyl)-1,1-dioxothian-3-yl]acetate
SMILESCOC(=O)CC1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-14-8(11)5-9(6-10)3-2-4-15(12,13)7-9/h2-7,10H2,1H3
InChIKeyOCELDQGCLLOQRE-UHFFFAOYSA-N
XLogP-0.30
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.30
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-dioxothian-3-yl]acetate?
The IUPAC name of methyl 2-[3-(aminomethyl)-1,1-dioxothian-3-yl]acetate (CID 66097664) is methyl 2-[3-(aminomethyl)-1,1-dioxothian-3-yl]acetate.
What is the SMILES notation for methyl 2-[3-(aminomethyl)-1,1-dioxothian-3-yl]acetate?
The canonical SMILES for methyl 2-[3-(aminomethyl)-1,1-dioxothian-3-yl]acetate is COC(=O)CC1(CN)CCCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[3-(aminomethyl)-1,1-dioxothian-3-yl]acetate?
The InChIKey is OCELDQGCLLOQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-14-8(11)5-9(6-10)3-2-4-15(12,13)7-9/h2-7,10H2,1H3.
What are the key properties of methyl 2-[3-(aminomethyl)-1,1-dioxothian-3-yl]acetate?
methyl 2-[3-(aminomethyl)-1,1-dioxothian-3-yl]acetate has a molecular weight of 235.30 g/mol, XLogP of -0.30, 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-dioxothian-3-yl]acetate is sourced from PubChem (CID 66097664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).