2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid

C13H21NO4S — CID 83144878

IUPAC2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CC2CCSCC2)CCO1
InChIInChI=1S/C13H21NO4S/c15-12(7-10-1-5-19-6-2-10)14-3-4-18-11(9-14)8-13(16)17/h10-11H,1-9H2,(H,16,17)
InChIKeyZNGULZPMGMYPGT-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.22
Rot. Bonds4

About 2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid

2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid (PubChem CID 83144878) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid
PubChem CID83144878
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CC2CCSCC2)CCO1
InChIInChI=1S/C13H21NO4S/c15-12(7-10-1-5-19-6-2-10)14-3-4-18-11(9-14)8-13(16)17/h10-11H,1-9H2,(H,16,17)
InChIKeyZNGULZPMGMYPGT-UHFFFAOYSA-N
XLogP1.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-4-[2-[(2R)-oxolan-2-yl]acetyl]morpholin-2-yl]acetic acid
CID 124515284
2-[4-(3,3-dicyclopropylpropanoyl)morpholin-2-yl]acetic acid
CID 119248213
2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-2-yl]acetic acid
CID 107297434
4-[2-(thian-4-yl)acetyl]morpholine-2-carbonitrile
CID 80709671
2-(1-acetylpiperidin-3-yl)-1-[2-(2-oxo-2-thiomorpholin-4-ylethyl)morpholin-4-yl]ethanone
CID 129059228
2-[(2S)-4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]morpholin-2-yl]acetic acid
CID 124515358
1-[2-(aminomethyl)morpholin-4-yl]-2-cyclobutylethanone
CID 104922136
2-[(2S)-4-[3-[(2S)-oxolan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515387
1-[2-(chloromethyl)morpholin-4-yl]-2-cyclohexylethanone
CID 81210447
2-[(2R)-4-[3-[(2R)-oxan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515315
2-[(2R)-4-[3-[(2S)-oxan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515314
2-[4-(4-hydroxypiperidine-1-carbonyl)morpholin-2-yl]acetic acid
CID 66433665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid (CID 83144878) is 2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid is O=C(O)CC1CN(C(=O)CC2CCSCC2)CCO1.
What is the InChIKey of 2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid?
The InChIKey is ZNGULZPMGMYPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c15-12(7-10-1-5-19-6-2-10)14-3-4-18-11(9-14)8-13(16)17/h10-11H,1-9H2,(H,16,17).
What are the key properties of 2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid?
2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid has a molecular weight of 287.38 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 83144878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).