ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal

C7H12OS — CID 142915548

IUPACethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal
SMILESCC.O=C/C=C/C=C\S
InChIInChI=1S/C5H6OS.C2H6/c6-4-2-1-3-5-7;1-2/h1-5,7H;1-2H3/b2-1+,5-3-;
InChIKeyWFJDVBXMALCCCG-YEBTWACWSA-N
MW144.24 g/mol
LogP2.21
Rot. Bonds2

About ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal

ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal (PubChem CID 142915548) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal.

Molecular Properties

Compound Nameethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal
PubChem CID142915548
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Nameethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal
SMILESCC.O=C/C=C/C=C\S
InChIInChI=1S/C5H6OS.C2H6/c6-4-2-1-3-5-7;1-2/h1-5,7H;1-2H3/b2-1+,5-3-;
InChIKeyWFJDVBXMALCCCG-YEBTWACWSA-N
XLogP2.21
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 131990576
but-2-enedial;copper
CID 174314977
(2E,4E)-5-methoxypenta-2,4-dienal
CID 15344962
(1Z,3Z)-penta-1,3-diene-1-thiol
CID 126660407
(2E,4E,6E,8E)-10,10-dimethylundeca-2,4,6,8-tetraenal
CID 11194828
dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium
CID 59359640
(2E,4E,6E)-8,8-dimethylnona-2,4,6-trienal
CID 15208834
(1Z,3Z)-hexa-1,3,5-triene-1-thiol
CID 126746240
(2E,4E,6E)-7-aminohepta-2,4,6-trienal
CID 55289491
6-oxohepta-2,4-dienal
CID 54295604
(2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal
CID 14546229

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal?
The IUPAC name of ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal (CID 142915548) is ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal.
What is the SMILES notation for ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal?
The canonical SMILES for ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal is CC.O=C/C=C/C=C\S.
What is the InChIKey of ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal?
The InChIKey is WFJDVBXMALCCCG-YEBTWACWSA-N. The full InChI is InChI=1S/C5H6OS.C2H6/c6-4-2-1-3-5-7;1-2/h1-5,7H;1-2H3/b2-1+,5-3-;.
What are the key properties of ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal?
ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal has a molecular weight of 144.24 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-5-sulfanylpenta-2,4-dienal is sourced from PubChem (CID 142915548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).