2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde

C14H12O2S2 — CID 143612775

IUPAC2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde
SMILESC=C/C=C(/C=O)C(=C)SSc1ccccc1C=O
InChIInChI=1S/C14H12O2S2/c1-3-6-12(9-15)11(2)17-18-14-8-5-4-7-13(14)10-16/h3-10H,1-2H2/b12-6-
InChIKeyVWPSCVIHPMZZJB-SDQBBNPISA-N
MW276.38 g/mol
LogP4.06
Rot. Bonds7

About 2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde

2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde (PubChem CID 143612775) has the molecular formula C14H12O2S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde.

Molecular Properties

Compound Name2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde
PubChem CID143612775
Molecular FormulaC14H12O2S2
Molecular Weight276.38 g/mol
Exact Mass276.03
IUPAC Name2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde
SMILESC=C/C=C(/C=O)C(=C)SSc1ccccc1C=O
InChIInChI=1S/C14H12O2S2/c1-3-6-12(9-15)11(2)17-18-14-8-5-4-7-13(14)10-16/h3-10H,1-2H2/b12-6-
InChIKeyVWPSCVIHPMZZJB-SDQBBNPISA-N
XLogP4.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde?
The IUPAC name of 2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde (CID 143612775) is 2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde.
What is the SMILES notation for 2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde?
The canonical SMILES for 2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde is C=C/C=C(/C=O)C(=C)SSc1ccccc1C=O.
What is the InChIKey of 2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde?
The InChIKey is VWPSCVIHPMZZJB-SDQBBNPISA-N. The full InChI is InChI=1S/C14H12O2S2/c1-3-6-12(9-15)11(2)17-18-14-8-5-4-7-13(14)10-16/h3-10H,1-2H2/b12-6-.
What are the key properties of 2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde?
2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde has a molecular weight of 276.38 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde is sourced from PubChem (CID 143612775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).