2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene

C14H10I4S3 — CID 139623462

IUPAC2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene
SMILESCSc1cc(I)c(Sc2c(I)cc(SC)cc2I)c(I)c1
InChIInChI=1S/C14H10I4S3/c1-19-7-3-9(15)13(10(16)4-7)21-14-11(17)5-8(20-2)6-12(14)18/h3-6H,1-2H3
InChIKeyZVQCDANIIYMFDH-UHFFFAOYSA-N
MW782.05 g/mol
LogP7.70
Rot. Bonds4

About 2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene

2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene (PubChem CID 139623462) has the molecular formula C14H10I4S3 and a molecular weight of 782.05 g/mol. Its IUPAC name is 2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene.

Molecular Properties

Compound Name2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene
PubChem CID139623462
Molecular FormulaC14H10I4S3
Molecular Weight782.05 g/mol
Exact Mass781.61
IUPAC Name2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene
SMILESCSc1cc(I)c(Sc2c(I)cc(SC)cc2I)c(I)c1
InChIInChI=1S/C14H10I4S3/c1-19-7-3-9(15)13(10(16)4-7)21-14-11(17)5-8(20-2)6-12(14)18/h3-6H,1-2H3
InChIKeyZVQCDANIIYMFDH-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.05
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene
CID 139623680
1,3,4-triiodo-5-methylsulfanyl-2-(2,3,6-triiodo-4-methylsulfanylphenyl)sulfanylbenzene
CID 139623595
2-fluoro-1-iodo-3-methoxy-5-methylsulfanylbenzene
CID 171367916
2-fluoro-7-iodo-5-methylsulfanyl-1-benzothiophene
CID 130913448
4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene
CID 130821572
2-iodo-4-methylsulfanylaniline
CID 19858575
1-bromo-2-iodo-4-methylsulfanylbenzene
CID 91881156
3,5-diiodo-4-methylsulfanylaniline
CID 171384885
2-chloro-1-iodo-4-methylsulfanylbenzene
CID 67280544
2-bromo-1-iodo-4-methylsulfanylbenzene
CID 91880740
5-methylsulfanylbenzene-1,3-dithiol
CID 164549606
2-fluoro-1,3-dimethoxy-5-methylsulfanylbenzene
CID 130925961

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene?
The IUPAC name of 2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene (CID 139623462) is 2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene.
What is the SMILES notation for 2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene?
The canonical SMILES for 2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene is CSc1cc(I)c(Sc2c(I)cc(SC)cc2I)c(I)c1.
What is the InChIKey of 2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene?
The InChIKey is ZVQCDANIIYMFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10I4S3/c1-19-7-3-9(15)13(10(16)4-7)21-14-11(17)5-8(20-2)6-12(14)18/h3-6H,1-2H3.
What are the key properties of 2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene?
2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene has a molecular weight of 782.05 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diiodo-4-methylsulfanylphenyl)sulfanyl-1,3-diiodo-5-methylsulfanylbenzene is sourced from PubChem (CID 139623462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).