2-(carboxymethylsulfanyl)but-2-enoic acid

C6H8O4S — CID 156768284

IUPAC2-(carboxymethylsulfanyl)but-2-enoic acid
SMILESCC=C(SCC(=O)O)C(=O)O
InChIInChI=1S/C6H8O4S/c1-2-4(6(9)10)11-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)
InChIKeyUHVXDPGPTXFMLR-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.79
Rot. Bonds4

About 2-(carboxymethylsulfanyl)but-2-enoic acid

2-(carboxymethylsulfanyl)but-2-enoic acid (PubChem CID 156768284) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)but-2-enoic acid
PubChem CID156768284
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name2-(carboxymethylsulfanyl)but-2-enoic acid
SMILESCC=C(SCC(=O)O)C(=O)O
InChIInChI=1S/C6H8O4S/c1-2-4(6(9)10)11-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)
InChIKeyUHVXDPGPTXFMLR-UHFFFAOYSA-N
XLogP0.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)but-2-enoic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)but-2-enoic acid (CID 156768284) is 2-(carboxymethylsulfanyl)but-2-enoic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)but-2-enoic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)but-2-enoic acid is CC=C(SCC(=O)O)C(=O)O.
What is the InChIKey of 2-(carboxymethylsulfanyl)but-2-enoic acid?
The InChIKey is UHVXDPGPTXFMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c1-2-4(6(9)10)11-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-(carboxymethylsulfanyl)but-2-enoic acid?
2-(carboxymethylsulfanyl)but-2-enoic acid has a molecular weight of 176.19 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)but-2-enoic acid is sourced from PubChem (CID 156768284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).