methyl 2-(3-aminothiolan-3-yl)acetate

C7H13NO2S — CID 83906089

IUPACmethyl 2-(3-aminothiolan-3-yl)acetate
SMILESCOC(=O)CC1(N)CCSC1
InChIInChI=1S/C7H13NO2S/c1-10-6(9)4-7(8)2-3-11-5-7/h2-5,8H2,1H3
InChIKeyAAYNTSWZIJQDIC-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.38
Rot. Bonds2

About methyl 2-(3-aminothiolan-3-yl)acetate

methyl 2-(3-aminothiolan-3-yl)acetate (PubChem CID 83906089) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is methyl 2-(3-aminothiolan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-aminothiolan-3-yl)acetate
PubChem CID83906089
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Namemethyl 2-(3-aminothiolan-3-yl)acetate
SMILESCOC(=O)CC1(N)CCSC1
InChIInChI=1S/C7H13NO2S/c1-10-6(9)4-7(8)2-3-11-5-7/h2-5,8H2,1H3
InChIKeyAAYNTSWZIJQDIC-UHFFFAOYSA-N
XLogP0.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminothiolan-3-yl)acetate?
The IUPAC name of methyl 2-(3-aminothiolan-3-yl)acetate (CID 83906089) is methyl 2-(3-aminothiolan-3-yl)acetate.
What is the SMILES notation for methyl 2-(3-aminothiolan-3-yl)acetate?
The canonical SMILES for methyl 2-(3-aminothiolan-3-yl)acetate is COC(=O)CC1(N)CCSC1.
What is the InChIKey of methyl 2-(3-aminothiolan-3-yl)acetate?
The InChIKey is AAYNTSWZIJQDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-10-6(9)4-7(8)2-3-11-5-7/h2-5,8H2,1H3.
What are the key properties of methyl 2-(3-aminothiolan-3-yl)acetate?
methyl 2-(3-aminothiolan-3-yl)acetate has a molecular weight of 175.25 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminothiolan-3-yl)acetate is sourced from PubChem (CID 83906089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).