tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate

C13H21NO2S2 — CID 67178739

IUPACtert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate
SMILESCSc1ccc(CNCCC(=O)OC(C)(C)C)s1
InChIInChI=1S/C13H21NO2S2/c1-13(2,3)16-11(15)7-8-14-9-10-5-6-12(17-4)18-10/h5-6,14H,7-9H2,1-4H3
InChIKeyHAWJPZBTTQKNRG-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate

tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate (PubChem CID 67178739) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate
PubChem CID67178739
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Nametert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate
SMILESCSc1ccc(CNCCC(=O)OC(C)(C)C)s1
InChIInChI=1S/C13H21NO2S2/c1-13(2,3)16-11(15)7-8-14-9-10-5-6-12(17-4)18-10/h5-6,14H,7-9H2,1-4H3
InChIKeyHAWJPZBTTQKNRG-UHFFFAOYSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate?
The IUPAC name of tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate (CID 67178739) is tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate is CSc1ccc(CNCCC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate?
The InChIKey is HAWJPZBTTQKNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-13(2,3)16-11(15)7-8-14-9-10-5-6-12(17-4)18-10/h5-6,14H,7-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate?
tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate has a molecular weight of 287.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate is sourced from PubChem (CID 67178739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).