4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene

C12H7ClINO2S — CID 91876729

IUPAC4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1Sc1ccc(I)cc1
InChIInChI=1S/C12H7ClINO2S/c13-8-1-6-12(11(7-8)15(16)17)18-10-4-2-9(14)3-5-10/h1-7H
InChIKeyXXNWORRULDICOX-UHFFFAOYSA-N
MW391.62 g/mol
LogP5.00
Rot. Bonds3

About 4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene

4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene (PubChem CID 91876729) has the molecular formula C12H7ClINO2S and a molecular weight of 391.62 g/mol. Its IUPAC name is 4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
PubChem CID91876729
Molecular FormulaC12H7ClINO2S
Molecular Weight391.62 g/mol
Exact Mass390.89
IUPAC Name4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1Sc1ccc(I)cc1
InChIInChI=1S/C12H7ClINO2S/c13-8-1-6-12(11(7-8)15(16)17)18-10-4-2-9(14)3-5-10/h1-7H
InChIKeyXXNWORRULDICOX-UHFFFAOYSA-N
XLogP5.00
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
CID 170878239
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
CID 2766462
4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
CID 9165629
4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine
CID 145339218
4-(4-iodophenyl)sulfanyl-2-nitrophenol
CID 91879536

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene (CID 91876729) is 4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene is O=[N+]([O-])c1cc(Cl)ccc1Sc1ccc(I)cc1.
What is the InChIKey of 4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene?
The InChIKey is XXNWORRULDICOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClINO2S/c13-8-1-6-12(11(7-8)15(16)17)18-10-4-2-9(14)3-5-10/h1-7H.
What are the key properties of 4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene?
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene has a molecular weight of 391.62 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 91876729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).