2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid

C6H10O5S — CID 20513103

IUPAC2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid
SMILESO=C(O)COCCSCC(=O)O
InChIInChI=1S/C6H10O5S/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKeyXOXRMRCXCQPIEF-UHFFFAOYSA-N
MW194.21 g/mol
LogP-0.09
Rot. Bonds7

About 2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid

2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid (PubChem CID 20513103) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid
PubChem CID20513103
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid
SMILESO=C(O)COCCSCC(=O)O
InChIInChI=1S/C6H10O5S/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKeyXOXRMRCXCQPIEF-UHFFFAOYSA-N
XLogP-0.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid?
The IUPAC name of 2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid (CID 20513103) is 2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid is O=C(O)COCCSCC(=O)O.
What is the InChIKey of 2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid?
The InChIKey is XOXRMRCXCQPIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10).
What are the key properties of 2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid?
2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid has a molecular weight of 194.21 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethylsulfanyl)ethoxy]acetic acid is sourced from PubChem (CID 20513103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).