1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene

C12H7BrClIS — CID 91876647

IUPAC1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene
SMILESClc1ccc(Sc2ccc(Br)c(I)c2)cc1
InChIInChI=1S/C12H7BrClIS/c13-11-6-5-10(7-12(11)15)16-9-3-1-8(14)2-4-9/h1-7H
InChIKeyMXGAJEFXPNVBNG-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.86
Rot. Bonds2

About 1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene

1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene (PubChem CID 91876647) has the molecular formula C12H7BrClIS and a molecular weight of 425.52 g/mol. Its IUPAC name is 1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene.

Molecular Properties

Compound Name1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene
PubChem CID91876647
Molecular FormulaC12H7BrClIS
Molecular Weight425.52 g/mol
Exact Mass423.82
IUPAC Name1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene
SMILESClc1ccc(Sc2ccc(Br)c(I)c2)cc1
InChIInChI=1S/C12H7BrClIS/c13-11-6-5-10(7-12(11)15)16-9-3-1-8(14)2-4-9/h1-7H
InChIKeyMXGAJEFXPNVBNG-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.86
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-bromo-5-(4-chlorophenyl)sulfanylaniline
CID 91876650
5-(4-chlorophenyl)sulfanyl-2-iodoaniline
CID 91876706
1-bromo-2-iodo-4-methylsulfanylbenzene
CID 91881156
2-bromo-5-(4-iodophenyl)sulfanylaniline
CID 91877223
3-(4-chlorophenyl)sulfanylaniline
CID 60875382
2-bromo-4-(4-chlorophenyl)sulfanyl-1-(methoxymethoxymethyl)benzene
CID 58404087
1-(4-chlorophenyl)sulfanyl-5-fluoro-2,3-diiodobenzene
CID 162397535
4-bromo-2-chloro-1-(4-chlorophenyl)sulfanylbenzene
CID 91876660
1,3-bis[[4-(4-chlorophenyl)sulfonylphenyl]sulfanyl]benzene
CID 58607331
(4-chlorophenyl) thiohypobromite
CID 12623145
CID 175976478
CID 175976478
4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene
CID 91877189

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene?
The IUPAC name of 1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene (CID 91876647) is 1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene.
What is the SMILES notation for 1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene?
The canonical SMILES for 1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene is Clc1ccc(Sc2ccc(Br)c(I)c2)cc1.
What is the InChIKey of 1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene?
The InChIKey is MXGAJEFXPNVBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClIS/c13-11-6-5-10(7-12(11)15)16-9-3-1-8(14)2-4-9/h1-7H.
What are the key properties of 1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene?
1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene has a molecular weight of 425.52 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-chlorophenyl)sulfanyl-2-iodobenzene is sourced from PubChem (CID 91876647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).