1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene

C12H7ClINO2S — CID 91875630

IUPAC1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene
SMILESO=[N+]([O-])c1c(I)cccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H7ClINO2S/c13-8-4-6-9(7-5-8)18-11-3-1-2-10(14)12(11)15(16)17/h1-7H
InChIKeyQPGPMUSAOJVGTL-UHFFFAOYSA-N
MW391.62 g/mol
LogP5.00
Rot. Bonds3

About 1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene

1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene (PubChem CID 91875630) has the molecular formula C12H7ClINO2S and a molecular weight of 391.62 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene
PubChem CID91875630
Molecular FormulaC12H7ClINO2S
Molecular Weight391.62 g/mol
Exact Mass390.89
IUPAC Name1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene
SMILESO=[N+]([O-])c1c(I)cccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H7ClINO2S/c13-8-4-6-9(7-5-8)18-11-3-1-2-10(14)12(11)15(16)17/h1-7H
InChIKeyQPGPMUSAOJVGTL-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

3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
CID 80887452
2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene
CID 91875646
3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80888370
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene
CID 62689821
2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 104835507
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
N-methyl-2-nitro-3-phenylsulfanylaniline
CID 80887578
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
1-bromo-3-iodo-2-nitrobenzene
CID 66891034

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene (CID 91875630) is 1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene is O=[N+]([O-])c1c(I)cccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene?
The InChIKey is QPGPMUSAOJVGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClINO2S/c13-8-4-6-9(7-5-8)18-11-3-1-2-10(14)12(11)15(16)17/h1-7H.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene?
1-(4-chlorophenyl)sulfanyl-3-iodo-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 1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene is sourced from PubChem (CID 91875630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).