1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene

C22H28I2S — CID 118680327

IUPAC1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene
SMILESCc1cc(Sc2cc(C)cc(C(C)(C)C)c2I)c(I)c(C(C)(C)C)c1
InChIInChI=1S/C22H28I2S/c1-13-9-15(21(3,4)5)19(23)17(11-13)25-18-12-14(2)10-16(20(18)24)22(6,7)8/h9-12H,1-8H3
InChIKeyHSABLBNAVCVDKM-UHFFFAOYSA-N
MW578.34 g/mol
LogP8.26
Rot. Bonds2

About 1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene

1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene (PubChem CID 118680327) has the molecular formula C22H28I2S and a molecular weight of 578.34 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene
PubChem CID118680327
Molecular FormulaC22H28I2S
Molecular Weight578.34 g/mol
Exact Mass578.00
IUPAC Name1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene
SMILESCc1cc(Sc2cc(C)cc(C(C)(C)C)c2I)c(I)c(C(C)(C)C)c1
InChIInChI=1S/C22H28I2S/c1-13-9-15(21(3,4)5)19(23)17(11-13)25-18-12-14(2)10-16(20(18)24)22(6,7)8/h9-12H,1-8H3
InChIKeyHSABLBNAVCVDKM-UHFFFAOYSA-N
XLogP8.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.34
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;sulfane
CID 174925209
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride
CID 173203929
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;dichlorotitanium
CID 85407072
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4,6-dimethylphenol
CID 59187830
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
[2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane
CID 87580527
2-tert-butyl-1-iodo-4-methylbenzene
CID 146355198
calcium bis(2,6-ditert-butyl-4-methylphenolate)
CID 162348693
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene?
The IUPAC name of 1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene (CID 118680327) is 1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene.
What is the SMILES notation for 1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene?
The canonical SMILES for 1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene is Cc1cc(Sc2cc(C)cc(C(C)(C)C)c2I)c(I)c(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene?
The InChIKey is HSABLBNAVCVDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28I2S/c1-13-9-15(21(3,4)5)19(23)17(11-13)25-18-12-14(2)10-16(20(18)24)22(6,7)8/h9-12H,1-8H3.
What are the key properties of 1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene?
1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene has a molecular weight of 578.34 g/mol, XLogP of 8.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene is sourced from PubChem (CID 118680327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).