2-(disulfanyl)but-3-enoic acid

C4H6O2S2 — CID 87491254

IUPAC2-(disulfanyl)but-3-enoic acid
SMILESC=CC(SS)C(=O)O
InChIInChI=1S/C4H6O2S2/c1-2-3(8-7)4(5)6/h2-3,7H,1H2,(H,5,6)
InChIKeyDBJJTZDXCHMAND-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.20
Rot. Bonds3

About 2-(disulfanyl)but-3-enoic acid

2-(disulfanyl)but-3-enoic acid (PubChem CID 87491254) has the molecular formula C4H6O2S2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 2-(disulfanyl)but-3-enoic acid.

Molecular Properties

Compound Name2-(disulfanyl)but-3-enoic acid
PubChem CID87491254
Molecular FormulaC4H6O2S2
Molecular Weight150.22 g/mol
Exact Mass149.98
IUPAC Name2-(disulfanyl)but-3-enoic acid
SMILESC=CC(SS)C(=O)O
InChIInChI=1S/C4H6O2S2/c1-2-3(8-7)4(5)6/h2-3,7H,1H2,(H,5,6)
InChIKeyDBJJTZDXCHMAND-UHFFFAOYSA-N
XLogP1.20
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(disulfanyl)but-3-enoic acid?
The IUPAC name of 2-(disulfanyl)but-3-enoic acid (CID 87491254) is 2-(disulfanyl)but-3-enoic acid.
What is the SMILES notation for 2-(disulfanyl)but-3-enoic acid?
The canonical SMILES for 2-(disulfanyl)but-3-enoic acid is C=CC(SS)C(=O)O.
What is the InChIKey of 2-(disulfanyl)but-3-enoic acid?
The InChIKey is DBJJTZDXCHMAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S2/c1-2-3(8-7)4(5)6/h2-3,7H,1H2,(H,5,6).
What are the key properties of 2-(disulfanyl)but-3-enoic acid?
2-(disulfanyl)but-3-enoic acid has a molecular weight of 150.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfanyl)but-3-enoic acid is sourced from PubChem (CID 87491254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).