2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid

C8H15NO3S — CID 131008220

IUPAC2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid
SMILESCC(C(=O)O)N1CCSCC1CO
InChIInChI=1S/C8H15NO3S/c1-6(8(11)12)9-2-3-13-5-7(9)4-10/h6-7,10H,2-5H2,1H3,(H,11,12)
InChIKeyVNMIVXNAYZGNEM-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.13
Rot. Bonds3

About 2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid

2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid (PubChem CID 131008220) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid
PubChem CID131008220
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid
SMILESCC(C(=O)O)N1CCSCC1CO
InChIInChI=1S/C8H15NO3S/c1-6(8(11)12)9-2-3-13-5-7(9)4-10/h6-7,10H,2-5H2,1H3,(H,11,12)
InChIKeyVNMIVXNAYZGNEM-UHFFFAOYSA-N
XLogP-0.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]propanoic acid
CID 83819489
2-[3-(hydroxymethyl)thiomorpholin-4-yl]acetic acid
CID 130834958
2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid
CID 66421985
2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one
CID 66381961
2-(2-ethylpiperidin-1-yl)propanoic acid
CID 20985444
4-[1-(ethylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid
CID 82905784
2-(3-methylthiomorpholin-4-yl)propan-1-ol
CID 126976001
4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid
CID 82906329
ethyl 2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate
CID 66378086
2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66445368
2-(3-ethylsulfonylthiomorpholin-4-yl)propanehydrazide
CID 66377938
4-[1-(cyclopropylamino)-1-oxopropan-2-yl]thiomorpholine-3-carboxylic acid
CID 82908258

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid?
The IUPAC name of 2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid (CID 131008220) is 2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid is CC(C(=O)O)N1CCSCC1CO.
What is the InChIKey of 2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid?
The InChIKey is VNMIVXNAYZGNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-6(8(11)12)9-2-3-13-5-7(9)4-10/h6-7,10H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid?
2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid has a molecular weight of 205.28 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)thiomorpholin-4-yl]propanoic acid is sourced from PubChem (CID 131008220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).