ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate

C12H23NO2S — CID 143803351

IUPACethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate
SMILESCCOC(=O)C(C)(C)SN1CCCCC1C
InChIInChI=1S/C12H23NO2S/c1-5-15-11(14)12(3,4)16-13-9-7-6-8-10(13)2/h10H,5-9H2,1-4H3
InChIKeyGGGOXHUOUZRUON-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.85
Rot. Bonds4

About ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate

ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate (PubChem CID 143803351) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate
PubChem CID143803351
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nameethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate
SMILESCCOC(=O)C(C)(C)SN1CCCCC1C
InChIInChI=1S/C12H23NO2S/c1-5-15-11(14)12(3,4)16-13-9-7-6-8-10(13)2/h10H,5-9H2,1-4H3
InChIKeyGGGOXHUOUZRUON-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate (CID 143803351) is ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate is CCOC(=O)C(C)(C)SN1CCCCC1C.
What is the InChIKey of ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate?
The InChIKey is GGGOXHUOUZRUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-5-15-11(14)12(3,4)16-13-9-7-6-8-10(13)2/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate?
ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate has a molecular weight of 245.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(2-methylpiperidin-1-yl)sulfanylpropanoate is sourced from PubChem (CID 143803351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).