5,5-bis(methylsulfanyl)penta-2,4-dienal

C7H10OS2 — CID 71340710

IUPAC5,5-bis(methylsulfanyl)penta-2,4-dienal
SMILESCSC(=CC=CC=O)SC
InChIInChI=1S/C7H10OS2/c1-9-7(10-2)5-3-4-6-8/h3-6H,1-2H3
InChIKeyOEHYLTSBBHSMCW-UHFFFAOYSA-N
MW174.29 g/mol
LogP2.31
Rot. Bonds4

About 5,5-bis(methylsulfanyl)penta-2,4-dienal

5,5-bis(methylsulfanyl)penta-2,4-dienal (PubChem CID 71340710) has the molecular formula C7H10OS2 and a molecular weight of 174.29 g/mol. Its IUPAC name is 5,5-bis(methylsulfanyl)penta-2,4-dienal.

Molecular Properties

Compound Name5,5-bis(methylsulfanyl)penta-2,4-dienal
PubChem CID71340710
Molecular FormulaC7H10OS2
Molecular Weight174.29 g/mol
Exact Mass174.02
IUPAC Name5,5-bis(methylsulfanyl)penta-2,4-dienal
SMILESCSC(=CC=CC=O)SC
InChIInChI=1S/C7H10OS2/c1-9-7(10-2)5-3-4-6-8/h3-6H,1-2H3
InChIKeyOEHYLTSBBHSMCW-UHFFFAOYSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(2E)-5-methylhexa-2,4-dienal
CID 11829387
but-2-enedial;copper
CID 174314977
4-methylocta-2,4,6-trienedial
CID 74956406
(2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal
CID 14546229
(2E,4E,6E,8E,10E)-dodeca-2,4,6,8,10-pentaenedial
CID 102293194
methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate
CID 11051871
(2E,4E)-5-chloro-5-ethoxypenta-2,4-dienal
CID 102371567
dimethyl-[(1E,3E)-5-oxopenta-1,3-dienyl]azanium
CID 59359640
5-phenylhexa-2,4-dienal
CID 71444454
6-oxohepta-2,4-dienal
CID 54295604
(2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial
CID 10975976
(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
CID 22096555

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(methylsulfanyl)penta-2,4-dienal?
The IUPAC name of 5,5-bis(methylsulfanyl)penta-2,4-dienal (CID 71340710) is 5,5-bis(methylsulfanyl)penta-2,4-dienal.
What is the SMILES notation for 5,5-bis(methylsulfanyl)penta-2,4-dienal?
The canonical SMILES for 5,5-bis(methylsulfanyl)penta-2,4-dienal is CSC(=CC=CC=O)SC.
What is the InChIKey of 5,5-bis(methylsulfanyl)penta-2,4-dienal?
The InChIKey is OEHYLTSBBHSMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS2/c1-9-7(10-2)5-3-4-6-8/h3-6H,1-2H3.
What are the key properties of 5,5-bis(methylsulfanyl)penta-2,4-dienal?
5,5-bis(methylsulfanyl)penta-2,4-dienal has a molecular weight of 174.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(methylsulfanyl)penta-2,4-dienal is sourced from PubChem (CID 71340710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).