methyl 2-(3-aminothian-4-yl)acetate

C8H15NO2S — CID 84662262

IUPACmethyl 2-(3-aminothian-4-yl)acetate
SMILESCOC(=O)CC1CCSCC1N
InChIInChI=1S/C8H15NO2S/c1-11-8(10)4-6-2-3-12-5-7(6)9/h6-7H,2-5,9H2,1H3
InChIKeyBVHKZOGTQJQDGF-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.63
Rot. Bonds2

About methyl 2-(3-aminothian-4-yl)acetate

methyl 2-(3-aminothian-4-yl)acetate (PubChem CID 84662262) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is methyl 2-(3-aminothian-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-aminothian-4-yl)acetate
PubChem CID84662262
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Namemethyl 2-(3-aminothian-4-yl)acetate
SMILESCOC(=O)CC1CCSCC1N
InChIInChI=1S/C8H15NO2S/c1-11-8(10)4-6-2-3-12-5-7(6)9/h6-7H,2-5,9H2,1H3
InChIKeyBVHKZOGTQJQDGF-UHFFFAOYSA-N
XLogP0.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-aminothian-4-yl)acetate?
The IUPAC name of methyl 2-(3-aminothian-4-yl)acetate (CID 84662262) is methyl 2-(3-aminothian-4-yl)acetate.
What is the SMILES notation for methyl 2-(3-aminothian-4-yl)acetate?
The canonical SMILES for methyl 2-(3-aminothian-4-yl)acetate is COC(=O)CC1CCSCC1N.
What is the InChIKey of methyl 2-(3-aminothian-4-yl)acetate?
The InChIKey is BVHKZOGTQJQDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-11-8(10)4-6-2-3-12-5-7(6)9/h6-7H,2-5,9H2,1H3.
What are the key properties of methyl 2-(3-aminothian-4-yl)acetate?
methyl 2-(3-aminothian-4-yl)acetate has a molecular weight of 189.28 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminothian-4-yl)acetate is sourced from PubChem (CID 84662262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).