methyl thiomorpholine-3-carboxylate;hydrochloride

C6H12ClNO2S — CID 67492867

IUPACmethyl thiomorpholine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1CSCCN1.Cl
InChIInChI=1S/C6H11NO2S.ClH/c1-9-6(8)5-4-10-3-2-7-5;/h5,7H,2-4H2,1H3;1H
InChIKeyYXULPERBPAAXHZ-UHFFFAOYSA-N
MW197.69 g/mol
LogP0.29
Rot. Bonds1

About methyl thiomorpholine-3-carboxylate;hydrochloride

methyl thiomorpholine-3-carboxylate;hydrochloride (PubChem CID 67492867) has the molecular formula C6H12ClNO2S and a molecular weight of 197.69 g/mol. Its IUPAC name is methyl thiomorpholine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl thiomorpholine-3-carboxylate;hydrochloride
PubChem CID67492867
Molecular FormulaC6H12ClNO2S
Molecular Weight197.69 g/mol
Exact Mass197.03
IUPAC Namemethyl thiomorpholine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1CSCCN1.Cl
InChIInChI=1S/C6H11NO2S.ClH/c1-9-6(8)5-4-10-3-2-7-5;/h5,7H,2-4H2,1H3;1H
InChIKeyYXULPERBPAAXHZ-UHFFFAOYSA-N
XLogP0.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Thiomorpholine-3-carboxylic acid
CID 440159
Methyl 6,6-dimethyl-5-oxo-3-thiomorpholinecarboxylate
CID 3756124
(3R)-1,4-thiomorpholine-3-carboxylate
CID 28125548
(R)-thiomorpholine-3-carboxylic acid
CID 1152541
Ethyl thiomorpholine-3-carboxylate
CID 13604869
methyl (4R)-2-methyl-1,3-thiazolidine-4-carboxylate
CID 45082403
dimethyl (3R,5R)-1-oxo-1,4-thiazinane-3,5-dicarboxylate
CID 10944409
dimethyl (3R,5R)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate
CID 10944864
dimethyl (3S,5R)-thiomorpholine-3,5-dicarboxylate
CID 15584509
Methyl thiomorpholine-3-carboxylate
CID 12858834
Methyl 2-methyl-1,3-thiazolidine-4-carboxylate
CID 14377868
Ethyl thiomorpholine-3-carboxylate hydrochloride
CID 17433447

Frequently Asked Questions

What is the IUPAC name of methyl thiomorpholine-3-carboxylate;hydrochloride?
The IUPAC name of methyl thiomorpholine-3-carboxylate;hydrochloride (CID 67492867) is methyl thiomorpholine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl thiomorpholine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl thiomorpholine-3-carboxylate;hydrochloride is COC(=O)C1CSCCN1.Cl.
What is the InChIKey of methyl thiomorpholine-3-carboxylate;hydrochloride?
The InChIKey is YXULPERBPAAXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S.ClH/c1-9-6(8)5-4-10-3-2-7-5;/h5,7H,2-4H2,1H3;1H.
What are the key properties of methyl thiomorpholine-3-carboxylate;hydrochloride?
methyl thiomorpholine-3-carboxylate;hydrochloride has a molecular weight of 197.69 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl thiomorpholine-3-carboxylate;hydrochloride is sourced from PubChem (CID 67492867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).