ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate

C13H21N3O2S — CID 55247359

IUPACethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate
SMILESCCOC(=O)C(C)(N)CCCCSc1cnccn1
InChIInChI=1S/C13H21N3O2S/c1-3-18-12(17)13(2,14)6-4-5-9-19-11-10-15-7-8-16-11/h7-8,10H,3-6,9,14H2,1-2H3
InChIKeyCAQLBKONDRWLSW-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.02
Rot. Bonds8

About ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate

ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate (PubChem CID 55247359) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate
PubChem CID55247359
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Nameethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate
SMILESCCOC(=O)C(C)(N)CCCCSc1cnccn1
InChIInChI=1S/C13H21N3O2S/c1-3-18-12(17)13(2,14)6-4-5-9-19-11-10-15-7-8-16-11/h7-8,10H,3-6,9,14H2,1-2H3
InChIKeyCAQLBKONDRWLSW-UHFFFAOYSA-N
XLogP2.02
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate?
The IUPAC name of ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate (CID 55247359) is ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate is CCOC(=O)C(C)(N)CCCCSc1cnccn1.
What is the InChIKey of ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate?
The InChIKey is CAQLBKONDRWLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-18-12(17)13(2,14)6-4-5-9-19-11-10-15-7-8-16-11/h7-8,10H,3-6,9,14H2,1-2H3.
What are the key properties of ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate?
ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate has a molecular weight of 283.40 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoate is sourced from PubChem (CID 55247359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).