1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene

C14H8I6S3 — CID 139623595

IUPAC1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene
SMILESCSc1cc(I)c(Sc2c(I)cc(SC)c(I)c2I)c(I)c1I
InChIInChI=1S/C14H8I6S3/c1-21-7-3-5(15)13(11(19)9(7)17)23-14-6(16)4-8(22-2)10(18)12(14)20/h3-4H,1-2H3
InChIKeyQWMCOJXUIHQXQY-UHFFFAOYSA-N
MW1033.84 g/mol
LogP8.91
Rot. Bonds4

About 1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene

1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene (PubChem CID 139623595) has the molecular formula C14H8I6S3 and a molecular weight of 1033.84 g/mol. Its IUPAC name is 1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene
PubChem CID139623595
Molecular FormulaC14H8I6S3
Molecular Weight1033.84 g/mol
Exact Mass1033.41
IUPAC Name1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene
SMILESCSc1cc(I)c(Sc2c(I)cc(SC)c(I)c2I)c(I)c1I
InChIInChI=1S/C14H8I6S3/c1-21-7-3-5(15)13(11(19)9(7)17)23-14-6(16)4-8(22-2)10(18)12(14)20/h3-4H,1-2H3
InChIKeyQWMCOJXUIHQXQY-UHFFFAOYSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.84
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene
CID 139623462
3,5-diiodo-4-methylsulfanylaniline
CID 171384885
1-fluoro-2-iodo-3-methylsulfanylbenzene
CID 91881041
5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene
CID 139623680
2,5-diiodo-3-methylsulfanylthiophene
CID 102403803
4-iodo-1-methoxy-2-methylsulfanylbenzene
CID 164895361
1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
1,3-diiodo-2-methylsulfanylbenzene
CID 91881136
3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol
CID 130942213
4-fluoro-5-iodo-7-methylsulfanyl-1-benzothiophene
CID 131145532
2-iodo-1-methyl-3-methylsulfanylbenzene
CID 91881115
1-fluoro-3,4-diiodo-2-methylsulfanylbenzene
CID 131011058

Frequently Asked Questions

What is the IUPAC name of 1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene?
The IUPAC name of 1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene (CID 139623595) is 1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene.
What is the SMILES notation for 1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene?
The canonical SMILES for 1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene is CSc1cc(I)c(Sc2c(I)cc(SC)c(I)c2I)c(I)c1I.
What is the InChIKey of 1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene?
The InChIKey is QWMCOJXUIHQXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8I6S3/c1-21-7-3-5(15)13(11(19)9(7)17)23-14-6(16)4-8(22-2)10(18)12(14)20/h3-4H,1-2H3.
What are the key properties of 1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene?
1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene has a molecular weight of 1033.84 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene is sourced from PubChem (CID 139623595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).