2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid

C10H18N2O6S2 — CID 79463963

IUPAC2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid
SMILESCS(=O)(=O)C1CSCCN1C(=O)NCCOCC(=O)O
InChIInChI=1S/C10H18N2O6S2/c1-20(16,17)8-7-19-5-3-12(8)10(15)11-2-4-18-6-9(13)14/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyHFUIGFVYUXJGCZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP-0.78
Rot. Bonds6

About 2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid

2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid (PubChem CID 79463963) has the molecular formula C10H18N2O6S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid
PubChem CID79463963
Molecular FormulaC10H18N2O6S2
Molecular Weight326.40 g/mol
Exact Mass326.06
IUPAC Name2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid
SMILESCS(=O)(=O)C1CSCCN1C(=O)NCCOCC(=O)O
InChIInChI=1S/C10H18N2O6S2/c1-20(16,17)8-7-19-5-3-12(8)10(15)11-2-4-18-6-9(13)14/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyHFUIGFVYUXJGCZ-UHFFFAOYSA-N
XLogP-0.78
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-methylsulfonylthiomorpholin-4-yl)-2-oxoethoxy]acetic acid
CID 66384334
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140
N-methyl-3-methylsulfonylthiomorpholine-4-carboxamide
CID 116656564
2-(2-aminoethoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 79478289
3-methoxy-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]propanoic acid
CID 81081683
(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]pentanoic acid
CID 66384043
5-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]hexanoic acid
CID 82847444
(2S)-3-methyl-2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 66382893
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162
2-[2-(thiolane-3-carbonylamino)ethoxy]acetic acid
CID 79457787
2-[(3-methylsulfonylthiomorpholine-4-carbonyl)-propan-2-ylamino]acetic acid
CID 66381721
4-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66383779

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid (CID 79463963) is 2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid is CS(=O)(=O)C1CSCCN1C(=O)NCCOCC(=O)O.
What is the InChIKey of 2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid?
The InChIKey is HFUIGFVYUXJGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6S2/c1-20(16,17)8-7-19-5-3-12(8)10(15)11-2-4-18-6-9(13)14/h8H,2-7H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid?
2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid has a molecular weight of 326.40 g/mol, XLogP of -0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylsulfonylthiomorpholine-4-carbonyl)amino]ethoxy]acetic acid is sourced from PubChem (CID 79463963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).