S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate

C17H10Cl4OS2 — CID 12937801

IUPACS-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate
SMILESO=C(Sc1ccccc1)/C(Cl)=C(/Cl)C(Sc1ccccc1)=C(Cl)Cl
InChIInChI=1S/C17H10Cl4OS2/c18-13(14(19)17(22)24-12-9-5-2-6-10-12)15(16(20)21)23-11-7-3-1-4-8-11/h1-10H/b14-13-
InChIKeyGNHAOMFCIKQYED-YPKPFQOOSA-N
MW436.21 g/mol
LogP7.43
Rot. Bonds5

About S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate

S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate (PubChem CID 12937801) has the molecular formula C17H10Cl4OS2 and a molecular weight of 436.21 g/mol. Its IUPAC name is S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate.

Molecular Properties

Compound NameS-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate
PubChem CID12937801
Molecular FormulaC17H10Cl4OS2
Molecular Weight436.21 g/mol
Exact Mass433.89
IUPAC NameS-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate
SMILESO=C(Sc1ccccc1)/C(Cl)=C(/Cl)C(Sc1ccccc1)=C(Cl)Cl
InChIInChI=1S/C17H10Cl4OS2/c18-13(14(19)17(22)24-12-9-5-2-6-10-12)15(16(20)21)23-11-7-3-1-4-8-11/h1-10H/b14-13-
InChIKeyGNHAOMFCIKQYED-YPKPFQOOSA-N
XLogP7.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.21
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate?
The IUPAC name of S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate (CID 12937801) is S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate.
What is the SMILES notation for S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate?
The canonical SMILES for S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate is O=C(Sc1ccccc1)/C(Cl)=C(/Cl)C(Sc1ccccc1)=C(Cl)Cl.
What is the InChIKey of S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate?
The InChIKey is GNHAOMFCIKQYED-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H10Cl4OS2/c18-13(14(19)17(22)24-12-9-5-2-6-10-12)15(16(20)21)23-11-7-3-1-4-8-11/h1-10H/b14-13-.
What are the key properties of S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate?
S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate has a molecular weight of 436.21 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2Z)-2,3,5,5-tetrachloro-4-phenylsulfanylpenta-2,4-dienethioate is sourced from PubChem (CID 12937801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).