Ethyl thiomorpholine-3-carboxylate hydrochloride

C7H14ClNO2S — CID 17433447

IUPACethyl thiomorpholine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CSCCN1.Cl
InChIInChI=1S/C7H13NO2S.ClH/c1-2-10-7(9)6-5-11-4-3-8-6;/h6,8H,2-5H2,1H3;1H
InChIKeyQQRCEZBURAQLBQ-UHFFFAOYSA-N
MW211.71 g/mol
LogP—
Rot. Bonds3

About Ethyl thiomorpholine-3-carboxylate hydrochloride

Ethyl thiomorpholine-3-carboxylate hydrochloride (PubChem CID 17433447) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is ethyl thiomorpholine-3-carboxylate;hydrochloride.

Molecular Properties

Compound NameEthyl thiomorpholine-3-carboxylate hydrochloride
PubChem CID17433447
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Nameethyl thiomorpholine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CSCCN1.Cl
InChIInChI=1S/C7H13NO2S.ClH/c1-2-10-7(9)6-5-11-4-3-8-6;/h6,8H,2-5H2,1H3;1H
InChIKeyQQRCEZBURAQLBQ-UHFFFAOYSA-N
XLogP—
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity140

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Ethyl thiomorpholine-3-carboxylate hydrochloride?
The IUPAC name of Ethyl thiomorpholine-3-carboxylate hydrochloride (CID 17433447) is ethyl thiomorpholine-3-carboxylate;hydrochloride.
What is the SMILES notation for Ethyl thiomorpholine-3-carboxylate hydrochloride?
The canonical SMILES for Ethyl thiomorpholine-3-carboxylate hydrochloride is CCOC(=O)C1CSCCN1.Cl.
What is the InChIKey of Ethyl thiomorpholine-3-carboxylate hydrochloride?
The InChIKey is QQRCEZBURAQLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S.ClH/c1-2-10-7(9)6-5-11-4-3-8-6;/h6,8H,2-5H2,1H3;1H.
What are the key properties of Ethyl thiomorpholine-3-carboxylate hydrochloride?
Ethyl thiomorpholine-3-carboxylate hydrochloride has a molecular weight of 211.71 g/mol, XLogP of not available, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl thiomorpholine-3-carboxylate hydrochloride is sourced from PubChem (CID 17433447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).