(2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal

C12H8Cl4OS — CID 134893816

IUPAC(2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal
SMILESCc1ccc(S/C(Cl)=C(Cl)/C(Cl)=C(/Cl)C=O)cc1
InChIInChI=1S/C12H8Cl4OS/c1-7-2-4-8(5-3-7)18-12(16)11(15)10(14)9(13)6-17/h2-6H,1H3/b10-9-,12-11-
InChIKeyUEHPDLFZKSUKHY-BASFJDSNSA-N
MW342.07 g/mol
LogP5.62
Rot. Bonds4

About (2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal

(2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal (PubChem CID 134893816) has the molecular formula C12H8Cl4OS and a molecular weight of 342.07 g/mol. Its IUPAC name is (2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal
PubChem CID134893816
Molecular FormulaC12H8Cl4OS
Molecular Weight342.07 g/mol
Exact Mass339.90
IUPAC Name(2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal
SMILESCc1ccc(S/C(Cl)=C(Cl)/C(Cl)=C(/Cl)C=O)cc1
InChIInChI=1S/C12H8Cl4OS/c1-7-2-4-8(5-3-7)18-12(16)11(15)10(14)9(13)6-17/h2-6H,1H3/b10-9-,12-11-
InChIKeyUEHPDLFZKSUKHY-BASFJDSNSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.07
LogP ≤ 55.62
H-Bond Donors ≤ 50
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'}

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Related Compounds

S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate
CID 134876108
2-(4-methylphenyl)sulfanylprop-2-enal
CID 15627206
(2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol
CID 101393915
S-(4-methylphenyl) 2,2,2-trichloroethanethioate
CID 14947453
3-chloro-2-methyl-3-(4-methylphenyl)prop-2-enal
CID 3018089
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
CID 76564021
N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide
CID 3438754
2-(4-methylphenyl)sulfanylpropanal
CID 10081010
(2S)-2-(4-methylphenyl)sulfanylpropanal
CID 10352285
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 6287102
2-(4-methylphenyl)sulfanylprop-2-enamide
CID 70098228
3-(4-methylphenyl)sulfanylbutan-2-ol
CID 14194463

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal?
The IUPAC name of (2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal (CID 134893816) is (2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal.
What is the SMILES notation for (2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal?
The canonical SMILES for (2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal is Cc1ccc(S/C(Cl)=C(Cl)/C(Cl)=C(/Cl)C=O)cc1.
What is the InChIKey of (2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal?
The InChIKey is UEHPDLFZKSUKHY-BASFJDSNSA-N. The full InChI is InChI=1S/C12H8Cl4OS/c1-7-2-4-8(5-3-7)18-12(16)11(15)10(14)9(13)6-17/h2-6H,1H3/b10-9-,12-11-.
What are the key properties of (2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal?
(2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal has a molecular weight of 342.07 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal is sourced from PubChem (CID 134893816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).