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

C17H15IOS3 — CID 135051305

IUPAC1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene
SMILESCOc1ccc(C2=C(c3ccccc3)C(SC)=S(I)S2)cc1
InChIInChI=1S/C17H15IOS3/c1-19-14-10-8-13(9-11-14)16-15(12-6-4-3-5-7-12)17(20-2)22(18)21-16/h3-11H,1-2H3
InChIKeyORKBFNAYXNMCMF-UHFFFAOYSA-N
MW458.41 g/mol
LogP6.34
Rot. Bonds3

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

1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene (PubChem CID 135051305) has the molecular formula C17H15IOS3 and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene.

Molecular Properties

Compound Name1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene
PubChem CID135051305
Molecular FormulaC17H15IOS3
Molecular Weight458.41 g/mol
Exact Mass457.93
IUPAC Name1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene
SMILESCOc1ccc(C2=C(c3ccccc3)C(SC)=S(I)S2)cc1
InChIInChI=1S/C17H15IOS3/c1-19-14-10-8-13(9-11-14)16-15(12-6-4-3-5-7-12)17(20-2)22(18)21-16/h3-11H,1-2H3
InChIKeyORKBFNAYXNMCMF-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
CID 4284642
3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
1-methoxy-4-phenylbenzene cyanide
CID 159561637
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
N-(4-methoxyphenyl)-4-phenylaniline
CID 57004376
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
3-(4-methoxyphenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 150304868
1-methoxy-4-phenylbenzene;4-(4-methoxyphenyl)phenol
CID 69347648
sulfanium;fluoroform;1-methoxy-4-(4-phenylphenyl)benzene
CID 162208171
4-(4-methoxyphenyl)-3-phenyl-1,2-dihydropyrrol-5-one
CID 56649060

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene?
The IUPAC name of 1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene (CID 135051305) is 1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene.
What is the SMILES notation for 1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene?
The canonical SMILES for 1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene is COc1ccc(C2=C(c3ccccc3)C(SC)=S(I)S2)cc1.
What is the InChIKey of 1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene?
The InChIKey is ORKBFNAYXNMCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IOS3/c1-19-14-10-8-13(9-11-14)16-15(12-6-4-3-5-7-12)17(20-2)22(18)21-16/h3-11H,1-2H3.
What are the key properties of 1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene?
1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene has a molecular weight of 458.41 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(4-methoxyphenyl)-5-methylsulfanyl-4-phenyl-1λ4,2-dithiacyclopenta-3,5-diene is sourced from PubChem (CID 135051305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).