4-(4-iodophenyl)sulfanyl-2-nitrophenol

C12H8INO3S — CID 91879536

IUPAC4-(4-iodophenyl)sulfanyl-2-nitrophenol
SMILESO=[N+]([O-])c1cc(Sc2ccc(I)cc2)ccc1O
InChIInChI=1S/C12H8INO3S/c13-8-1-3-9(4-2-8)18-10-5-6-12(15)11(7-10)14(16)17/h1-7,15H
InChIKeyBALMKOMKQXILEH-UHFFFAOYSA-N
MW373.17 g/mol
LogP4.06
Rot. Bonds3

About 4-(4-iodophenyl)sulfanyl-2-nitrophenol

4-(4-iodophenyl)sulfanyl-2-nitrophenol (PubChem CID 91879536) has the molecular formula C12H8INO3S and a molecular weight of 373.17 g/mol. Its IUPAC name is 4-(4-iodophenyl)sulfanyl-2-nitrophenol.

Molecular Properties

Compound Name4-(4-iodophenyl)sulfanyl-2-nitrophenol
PubChem CID91879536
Molecular FormulaC12H8INO3S
Molecular Weight373.17 g/mol
Exact Mass372.93
IUPAC Name4-(4-iodophenyl)sulfanyl-2-nitrophenol
SMILESO=[N+]([O-])c1cc(Sc2ccc(I)cc2)ccc1O
InChIInChI=1S/C12H8INO3S/c13-8-1-3-9(4-2-8)18-10-5-6-12(15)11(7-10)14(16)17/h1-7,15H
InChIKeyBALMKOMKQXILEH-UHFFFAOYSA-N
XLogP4.06
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(4-iodophenyl)sulfanyl-2-nitrophenol
CID 91877745
4-(4-methoxyphenyl)sulfanyl-2-nitrophenol
CID 91879724
2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol
CID 70533087
2-amino-4-(4-iodophenyl)sulfanylphenol
CID 70534793
2-fluoro-4-(4-iodophenyl)sulfanylphenol
CID 91879538
2-nitro-5-pyridin-4-ylsulfanylphenol
CID 137484908
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
4-(3-hydroxy-4-nitrophenyl)sulfanylbenzonitrile
CID 91878194
2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495
1,4-bis[(4-iodophenyl)sulfanyl]benzene
CID 102405852
azane;2,4-dinitrophenol;hydrate
CID 174664401
4-(4-iodophenyl)sulfanylphenol
CID 91879526

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)sulfanyl-2-nitrophenol?
The IUPAC name of 4-(4-iodophenyl)sulfanyl-2-nitrophenol (CID 91879536) is 4-(4-iodophenyl)sulfanyl-2-nitrophenol.
What is the SMILES notation for 4-(4-iodophenyl)sulfanyl-2-nitrophenol?
The canonical SMILES for 4-(4-iodophenyl)sulfanyl-2-nitrophenol is O=[N+]([O-])c1cc(Sc2ccc(I)cc2)ccc1O.
What is the InChIKey of 4-(4-iodophenyl)sulfanyl-2-nitrophenol?
The InChIKey is BALMKOMKQXILEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8INO3S/c13-8-1-3-9(4-2-8)18-10-5-6-12(15)11(7-10)14(16)17/h1-7,15H.
What are the key properties of 4-(4-iodophenyl)sulfanyl-2-nitrophenol?
4-(4-iodophenyl)sulfanyl-2-nitrophenol has a molecular weight of 373.17 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)sulfanyl-2-nitrophenol is sourced from PubChem (CID 91879536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).