(2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal

C18H16OSSe — CID 11245320

IUPAC(2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal
SMILESCSC(=C/C=O)/C(=C\c1ccccc1)[Se]c1ccccc1
InChIInChI=1S/C18H16OSSe/c1-20-17(12-13-19)18(14-15-8-4-2-5-9-15)21-16-10-6-3-7-11-16/h2-14H,1H3/b17-12+,18-14+
InChIKeySQSZXFCNSXTKJU-NXGXIAAHSA-N
MW359.35 g/mol
LogP3.50
Rot. Bonds6

About (2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal

(2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal (PubChem CID 11245320) has the molecular formula C18H16OSSe and a molecular weight of 359.35 g/mol. Its IUPAC name is (2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal
PubChem CID11245320
Molecular FormulaC18H16OSSe
Molecular Weight359.35 g/mol
Exact Mass360.01
IUPAC Name(2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal
SMILESCSC(=C/C=O)/C(=C\c1ccccc1)[Se]c1ccccc1
InChIInChI=1S/C18H16OSSe/c1-20-17(12-13-19)18(14-15-8-4-2-5-9-15)21-16-10-6-3-7-11-16/h2-14H,1H3/b17-12+,18-14+
InChIKeySQSZXFCNSXTKJU-NXGXIAAHSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4Z)-5-phenyl-4-phenylselanyl-3-phenylsulfanylpenta-2,4-dienal
CID 11212340
(2E,4Z,6E)-7-phenyl-4-phenylselanyl-3-phenylsulfanylhepta-2,4,6-trienal
CID 11465022
(Z)-3-phenylselanylbut-2-enal
CID 139265511
ethyl (E)-3-(4-methoxyphenyl)-2-phenylselanylprop-2-enoate
CID 6375627
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
ethyl (E)-3-(3-chlorophenyl)-2-phenylselanylprop-2-enoate
CID 6110099
(2Z,4E)-3-methylsulfanyl-4-phenylsulfanyl-5-(2,4,6-trimethylphenyl)penta-2,4-dienal
CID 11394110
6,6-dimethyl-3-methylsulfanyl-4-phenylsulfanylhepta-2,4-dienal
CID 71379096
(2-bromo-2-methylsulfanylethenyl)benzene
CID 71358341
[(E)-2-bromo-2-methylsulfanylethenyl]benzene
CID 11770236
[(E)-1-cyclobutyl-2-phenylethenyl]selanylbenzene
CID 177428467
CID 174825448
CID 174825448

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal?
The IUPAC name of (2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal (CID 11245320) is (2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal.
What is the SMILES notation for (2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal?
The canonical SMILES for (2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal is CSC(=C/C=O)/C(=C\c1ccccc1)[Se]c1ccccc1.
What is the InChIKey of (2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal?
The InChIKey is SQSZXFCNSXTKJU-NXGXIAAHSA-N. The full InChI is InChI=1S/C18H16OSSe/c1-20-17(12-13-19)18(14-15-8-4-2-5-9-15)21-16-10-6-3-7-11-16/h2-14H,1H3/b17-12+,18-14+.
What are the key properties of (2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal?
(2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal has a molecular weight of 359.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methylsulfanyl-5-phenyl-4-phenylselanylpenta-2,4-dienal is sourced from PubChem (CID 11245320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).