3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene

C16H12ClIS3 — CID 135051575

IUPAC3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene
SMILESCSC1=S(I)SC(c2ccc(Cl)cc2)=C1c1ccccc1
InChIInChI=1S/C16H12ClIS3/c1-19-16-14(11-5-3-2-4-6-11)15(20-21(16)18)12-7-9-13(17)10-8-12/h2-10H,1H3
InChIKeyCMGRNZSOGRLGPF-UHFFFAOYSA-N
MW462.83 g/mol
LogP6.98
Rot. Bonds2

About 3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene

3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene (PubChem CID 135051575) has the molecular formula C16H12ClIS3 and a molecular weight of 462.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene
PubChem CID135051575
Molecular FormulaC16H12ClIS3
Molecular Weight462.83 g/mol
Exact Mass461.88
IUPAC Name3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene
SMILESCSC1=S(I)SC(c2ccc(Cl)cc2)=C1c1ccccc1
InChIInChI=1S/C16H12ClIS3/c1-19-16-14(11-5-3-2-4-6-11)15(20-21(16)18)12-7-9-13(17)10-8-12/h2-10H,1H3
InChIKeyCMGRNZSOGRLGPF-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.83
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene
CID 135051305
3-(4-fluorophenyl)-1-iodo-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-diene
CID 134890345
1-chloro-4-methylsulfanylbenzene;methane;methylsulfanylbenzene
CID 160826513
[3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
CID 134908926
4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
CID 11014411
3-(4-chlorophenyl)-4-(4-methylsulfanylphenyl)-2H-furan-5-one
CID 11809257
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110559442
3-(4-chlorophenyl)sulfanyl-1-(3,4-difluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110562040
2-chloro-5-(4-methylsulfanylphenyl)-4-phenyl-1,3-thiazole
CID 54283901
1-chloro-4-[2-(4-chlorophenyl)-3,4-di(propan-2-ylidene)cyclobuten-1-yl]benzene
CID 164887651
2,3,5-tris(4-chlorophenyl)-4-phenylthiophene
CID 139964410

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene?
The IUPAC name of 3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene (CID 135051575) is 3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene.
What is the SMILES notation for 3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene?
The canonical SMILES for 3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene is CSC1=S(I)SC(c2ccc(Cl)cc2)=C1c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene?
The InChIKey is CMGRNZSOGRLGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClIS3/c1-19-16-14(11-5-3-2-4-6-11)15(20-21(16)18)12-7-9-13(17)10-8-12/h2-10H,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene?
3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene has a molecular weight of 462.83 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-iodo-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene is sourced from PubChem (CID 135051575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).