2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid

C9H15NO4S — CID 67400521

IUPAC2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid
SMILESO=C(O)CSC1CCN(CC(=O)O)CC1
InChIInChI=1S/C9H15NO4S/c11-8(12)5-10-3-1-7(2-4-10)15-6-9(13)14/h7H,1-6H2,(H,11,12)(H,13,14)
InChIKeyHIOSALFIVKKJCP-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.35
Rot. Bonds5

About 2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid

2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid (PubChem CID 67400521) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid
PubChem CID67400521
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid
SMILESO=C(O)CSC1CCN(CC(=O)O)CC1
InChIInChI=1S/C9H15NO4S/c11-8(12)5-10-3-1-7(2-4-10)15-6-9(13)14/h7H,1-6H2,(H,11,12)(H,13,14)
InChIKeyHIOSALFIVKKJCP-UHFFFAOYSA-N
XLogP0.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-Dimethylthiomorpholin-4-yl)acetic acid
CID 115683963
2-(4-Acetyloxysulfanylpiperidin-1-yl)acetic acid
CID 22056647
2-(2-Piperidin-1-ylethylsulfanyl)acetic acid
CID 28781991
2-(3,3-Dihydroxythiomorpholin-4-yl)acetic acid
CID 69372870
2-(2,2-Dihydroxythiomorpholin-4-yl)acetic acid
CID 90333556
2-[(1-Methylpiperidin-4-yl)sulfanyl]acetic acid
CID 116853662
2-Piperidin-1-yl-2-sulfanylacetic acid
CID 152050811
2-(4-Sulfanylpiperidin-1-yl)acetic acid
CID 154555254
2-(2,6-Dimethylthiomorpholin-4-yl)acetic acid
CID 64119777
2-[Methyl(thian-4-yl)amino]acetic acid
CID 65056268
2-[Methyl(thian-3-yl)amino]acetic acid
CID 65056589
2-[Propan-2-yl(thian-3-yl)amino]acetic acid
CID 65056697

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid (CID 67400521) is 2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid is O=C(O)CSC1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid?
The InChIKey is HIOSALFIVKKJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c11-8(12)5-10-3-1-7(2-4-10)15-6-9(13)14/h7H,1-6H2,(H,11,12)(H,13,14).
What are the key properties of 2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid?
2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid has a molecular weight of 233.29 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethylsulfanyl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 67400521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).