4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid

C10H15NO2S2 — CID 88535657

IUPAC4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid
SMILESC=C/C=C\C=C(/N)SSCCCC(=O)O
InChIInChI=1S/C10H15NO2S2/c1-2-3-4-6-9(11)15-14-8-5-7-10(12)13/h2-4,6H,1,5,7-8,11H2,(H,12,13)/b4-3-,9-6+
InChIKeyLDLKGHZJPKMZPS-ZNUQQGBJSA-N
MW245.37 g/mol
LogP2.77
Rot. Bonds8

About 4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid

4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid (PubChem CID 88535657) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid
PubChem CID88535657
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Name4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid
SMILESC=C/C=C\C=C(/N)SSCCCC(=O)O
InChIInChI=1S/C10H15NO2S2/c1-2-3-4-6-9(11)15-14-8-5-7-10(12)13/h2-4,6H,1,5,7-8,11H2,(H,12,13)/b4-3-,9-6+
InChIKeyLDLKGHZJPKMZPS-ZNUQQGBJSA-N
XLogP2.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid?
The IUPAC name of 4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid (CID 88535657) is 4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid.
What is the SMILES notation for 4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid?
The canonical SMILES for 4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid is C=C/C=C\C=C(/N)SSCCCC(=O)O.
What is the InChIKey of 4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid?
The InChIKey is LDLKGHZJPKMZPS-ZNUQQGBJSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-2-3-4-6-9(11)15-14-8-5-7-10(12)13/h2-4,6H,1,5,7-8,11H2,(H,12,13)/b4-3-,9-6+.
What are the key properties of 4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid?
4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid has a molecular weight of 245.37 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1E,3Z)-1-aminohexa-1,3,5-trienyl]disulfanyl]butanoic acid is sourced from PubChem (CID 88535657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).