3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid

C9H13NO2S2 — CID 89208889

IUPAC3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid
SMILESC=C(/C=C\C=C/N)SSCCC(=O)O
InChIInChI=1S/C9H13NO2S2/c1-8(4-2-3-6-10)14-13-7-5-9(11)12/h2-4,6H,1,5,7,10H2,(H,11,12)/b4-2-,6-3-
InChIKeyYLZJRBUAWWJRTK-ZUMAWFIWSA-N
MW231.34 g/mol
LogP2.38
Rot. Bonds7

About 3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid

3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid (PubChem CID 89208889) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid
PubChem CID89208889
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid
SMILESC=C(/C=C\C=C/N)SSCCC(=O)O
InChIInChI=1S/C9H13NO2S2/c1-8(4-2-3-6-10)14-13-7-5-9(11)12/h2-4,6H,1,5,7,10H2,(H,11,12)/b4-2-,6-3-
InChIKeyYLZJRBUAWWJRTK-ZUMAWFIWSA-N
XLogP2.38
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.38
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 3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid?
The IUPAC name of 3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid (CID 89208889) is 3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid.
What is the SMILES notation for 3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid?
The canonical SMILES for 3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid is C=C(/C=C\C=C/N)SSCCC(=O)O.
What is the InChIKey of 3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid?
The InChIKey is YLZJRBUAWWJRTK-ZUMAWFIWSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-8(4-2-3-6-10)14-13-7-5-9(11)12/h2-4,6H,1,5,7,10H2,(H,11,12)/b4-2-,6-3-.
What are the key properties of 3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid?
3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid has a molecular weight of 231.34 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]disulfanyl]propanoic acid is sourced from PubChem (CID 89208889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).