4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene

C17H10Cl2S3 — CID 11014411

IUPAC4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESClC1=C(c2ccc(Cl)cc2)SS2=C1C=C(c1ccccc1)S2
InChIInChI=1S/C17H10Cl2S3/c18-13-8-6-12(7-9-13)17-16(19)15-10-14(20-22(15)21-17)11-4-2-1-3-5-11/h1-10H
InChIKeyUDAGQPXXGWRKOR-UHFFFAOYSA-N
MW381.37 g/mol
LogP7.05
Rot. Bonds2

About 4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene

4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 11014411) has the molecular formula C17H10Cl2S3 and a molecular weight of 381.37 g/mol. Its IUPAC name is 4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID11014411
Molecular FormulaC17H10Cl2S3
Molecular Weight381.37 g/mol
Exact Mass379.93
IUPAC Name4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESClC1=C(c2ccc(Cl)cc2)SS2=C1C=C(c1ccccc1)S2
InChIInChI=1S/C17H10Cl2S3/c18-13-8-6-12(7-9-13)17-16(19)15-10-14(20-22(15)21-17)11-4-2-1-3-5-11/h1-10H
InChIKeyUDAGQPXXGWRKOR-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.37
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene
CID 135051575
2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine
CID 11220878
2,3,5-tris(4-chlorophenyl)-4-phenylthiophene
CID 139964410
5-bromo-6-(4-chlorophenyl)-2,3-dihydro-1,4-dithiine
CID 11370259
1-chloro-4-phenylbenzene;isocyanic acid
CID 172802258
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
5-(4-chlorophenyl)-2-phenyl-1,3-thiazole
CID 101443473
benzene;chlorobenzene
CID 159657667
2-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole
CID 19064255
1-benzofuran;1-chloro-4-phenylbenzene
CID 175596576
2-(4-chlorophenyl)-5-methyl-4-phenyl-1,3-thiazole
CID 3617286
2-(4-chlorophenyl)-1,5-diphenylpyrrole
CID 12741718

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene (CID 11014411) is 4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene is ClC1=C(c2ccc(Cl)cc2)SS2=C1C=C(c1ccccc1)S2.
What is the InChIKey of 4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is UDAGQPXXGWRKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2S3/c18-13-8-6-12(7-9-13)17-16(19)15-10-14(20-22(15)21-17)11-4-2-1-3-5-11/h1-10H.
What are the key properties of 4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene?
4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 381.37 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 11014411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).