2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid

C10H14O6S — CID 146307928

IUPAC2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid
SMILESO=C(O)CSC(CC1CO1)(CC1CO1)C(=O)O
InChIInChI=1S/C10H14O6S/c11-8(12)5-17-10(9(13)14,1-6-3-15-6)2-7-4-16-7/h6-7H,1-5H2,(H,11,12)(H,13,14)
InChIKeyHINYFDFUMSSKJY-UHFFFAOYSA-N
MW262.28 g/mol
LogP0.21
Rot. Bonds8

About 2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid

2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid (PubChem CID 146307928) has the molecular formula C10H14O6S and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid
PubChem CID146307928
Molecular FormulaC10H14O6S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid
SMILESO=C(O)CSC(CC1CO1)(CC1CO1)C(=O)O
InChIInChI=1S/C10H14O6S/c11-8(12)5-17-10(9(13)14,1-6-3-15-6)2-7-4-16-7/h6-7H,1-5H2,(H,11,12)(H,13,14)
InChIKeyHINYFDFUMSSKJY-UHFFFAOYSA-N
XLogP0.21
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid (CID 146307928) is 2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid is O=C(O)CSC(CC1CO1)(CC1CO1)C(=O)O.
What is the InChIKey of 2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid?
The InChIKey is HINYFDFUMSSKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6S/c11-8(12)5-17-10(9(13)14,1-6-3-15-6)2-7-4-16-7/h6-7H,1-5H2,(H,11,12)(H,13,14).
What are the key properties of 2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid?
2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid has a molecular weight of 262.28 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)-3-(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propanoic acid is sourced from PubChem (CID 146307928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).