(2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal

C14H14O2S2 — CID 143612783

IUPAC(2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal
SMILESC=C/C=C(/C=O)C(=C)SSC(=C)/C(C=O)=C\C=C
InChIInChI=1S/C14H14O2S2/c1-5-7-13(9-15)11(3)17-18-12(4)14(10-16)8-6-2/h5-10H,1-4H2/b13-7-,14-8-
InChIKeyBSXUMYYXUDOZJU-PVRNWPCDSA-N
MW278.40 g/mol
LogP4.02
Rot. Bonds9

About (2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal

(2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal (PubChem CID 143612783) has the molecular formula C14H14O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal.

Molecular Properties

Compound Name(2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal
PubChem CID143612783
Molecular FormulaC14H14O2S2
Molecular Weight278.40 g/mol
Exact Mass278.04
IUPAC Name(2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal
SMILESC=C/C=C(/C=O)C(=C)SSC(=C)/C(C=O)=C\C=C
InChIInChI=1S/C14H14O2S2/c1-5-7-13(9-15)11(3)17-18-12(4)14(10-16)8-6-2/h5-10H,1-4H2/b13-7-,14-8-
InChIKeyBSXUMYYXUDOZJU-PVRNWPCDSA-N
XLogP4.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.02
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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Related Compounds

2-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]benzaldehyde
CID 143612775
CID 89152245
CID 89152245
(2Z,3E)-2-ethylidene-3-methoxysulfanylhexa-3,5-dienal
CID 135199697
(3E)-3-fluoro-2-methylidenehexa-3,5-dienal
CID 142607987
[(2Z)-2-formylpenta-2,4-dienylidene]tungsten
CID 58256469
(3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde
CID 166653083
ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate
CID 142258194
(2E,4Z)-N-methyl-2-[(2E)-1-oxopenta-2,4-dien-2-yl]hexa-2,4-dienamide
CID 143603280
(2E)-2-ethylidene-3-methylidenepent-4-enal
CID 123838343
(2E)-2-ethenylpenta-2,4-dienethioic S-acid
CID 142851404
ethane;(2E,3Z)-2-ethylidene-3-propylhexa-3,5-dienal
CID 143778379
ethane;(2E,3E)-2-ethylidene-3-(methoxymethyl)hexa-3,5-dienal
CID 143085143

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal?
The IUPAC name of (2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal (CID 143612783) is (2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal.
What is the SMILES notation for (2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal?
The canonical SMILES for (2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal is C=C/C=C(/C=O)C(=C)SSC(=C)/C(C=O)=C\C=C.
What is the InChIKey of (2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal?
The InChIKey is BSXUMYYXUDOZJU-PVRNWPCDSA-N. The full InChI is InChI=1S/C14H14O2S2/c1-5-7-13(9-15)11(3)17-18-12(4)14(10-16)8-6-2/h5-10H,1-4H2/b13-7-,14-8-.
What are the key properties of (2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal?
(2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal has a molecular weight of 278.40 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[[(3Z)-3-formylhexa-1,3,5-trien-2-yl]disulfanyl]ethenyl]penta-2,4-dienal is sourced from PubChem (CID 143612783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).