2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid

C9H15NO4S — CID 66444292

IUPAC2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
SMILESCCOC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C9H15NO4S/c1-2-14-9(13)10-3-4-15-6-7(10)5-8(11)12/h7H,2-6H2,1H3,(H,11,12)
InChIKeyAOTRMYHQYQXFCS-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.03
Rot. Bonds3

About 2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid

2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid (PubChem CID 66444292) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
PubChem CID66444292
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
SMILESCCOC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C9H15NO4S/c1-2-14-9(13)10-3-4-15-6-7(10)5-8(11)12/h7H,2-6H2,1H3,(H,11,12)
InChIKeyAOTRMYHQYQXFCS-UHFFFAOYSA-N
XLogP1.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-aminopentanoyl)thiomorpholin-3-yl]acetic acid
CID 66443584
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-(4-decanoylthiomorpholin-3-yl)acetic acid
CID 66444636
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid
CID 66443395
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid
CID 66445351
2-[4-[2-(2-methoxyethoxy)acetyl]thiomorpholin-3-yl]acetic acid
CID 66443894
2-[4-[2-(carbamoylamino)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66444849
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-[4-(3-ethoxypiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445546

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid?
The IUPAC name of 2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid (CID 66444292) is 2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid.
What is the SMILES notation for 2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid?
The canonical SMILES for 2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid is CCOC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid?
The InChIKey is AOTRMYHQYQXFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-2-14-9(13)10-3-4-15-6-7(10)5-8(11)12/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid?
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid has a molecular weight of 233.29 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid is sourced from PubChem (CID 66444292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).