methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate

C11H21NO2S — CID 80722436

IUPACmethyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate
SMILESCOC(=O)CC(C)NCC1(C)CCCS1
InChIInChI=1S/C11H21NO2S/c1-9(7-10(13)14-3)12-8-11(2)5-4-6-15-11/h9,12H,4-8H2,1-3H3
InChIKeyOXOUWOVQXDBKLM-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.81
Rot. Bonds5

About methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate

methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate (PubChem CID 80722436) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate
PubChem CID80722436
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate
SMILESCOC(=O)CC(C)NCC1(C)CCCS1
InChIInChI=1S/C11H21NO2S/c1-9(7-10(13)14-3)12-8-11(2)5-4-6-15-11/h9,12H,4-8H2,1-3H3
InChIKeyOXOUWOVQXDBKLM-UHFFFAOYSA-N
XLogP1.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate?
The IUPAC name of methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate (CID 80722436) is methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate.
What is the SMILES notation for methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate?
The canonical SMILES for methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate is COC(=O)CC(C)NCC1(C)CCCS1.
What is the InChIKey of methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate?
The InChIKey is OXOUWOVQXDBKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-9(7-10(13)14-3)12-8-11(2)5-4-6-15-11/h9,12H,4-8H2,1-3H3.
What are the key properties of methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate?
methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate has a molecular weight of 231.36 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylthiolan-2-yl)methylamino]butanoate is sourced from PubChem (CID 80722436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).