methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate

C8H15NO2S — CID 66098084

IUPACmethyl 2-[3-(aminomethyl)thiolan-3-yl]acetate
SMILESCOC(=O)CC1(CN)CCSC1
InChIInChI=1S/C8H15NO2S/c1-11-7(10)4-8(5-9)2-3-12-6-8/h2-6,9H2,1H3
InChIKeyKXWVFAUIGGYPDT-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.63
Rot. Bonds3

About methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate

methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate (PubChem CID 66098084) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)thiolan-3-yl]acetate
PubChem CID66098084
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Namemethyl 2-[3-(aminomethyl)thiolan-3-yl]acetate
SMILESCOC(=O)CC1(CN)CCSC1
InChIInChI=1S/C8H15NO2S/c1-11-7(10)4-8(5-9)2-3-12-6-8/h2-6,9H2,1H3
InChIKeyKXWVFAUIGGYPDT-UHFFFAOYSA-N
XLogP0.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate?
The IUPAC name of methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate (CID 66098084) is methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate?
The canonical SMILES for methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate is COC(=O)CC1(CN)CCSC1.
What is the InChIKey of methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate?
The InChIKey is KXWVFAUIGGYPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-11-7(10)4-8(5-9)2-3-12-6-8/h2-6,9H2,1H3.
What are the key properties of methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate?
methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate has a molecular weight of 189.28 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(aminomethyl)thiolan-3-yl]acetate is sourced from PubChem (CID 66098084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).