1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene

C12H7ClINO2S — CID 91875663

IUPAC1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccccc1Sc1ccc(Cl)c(I)c1
InChIInChI=1S/C12H7ClINO2S/c13-9-6-5-8(7-10(9)14)18-12-4-2-1-3-11(12)15(16)17/h1-7H
InChIKeyKZJDJAOJXWNZMY-UHFFFAOYSA-N
MW391.62 g/mol
LogP5.00
Rot. Bonds3

About 1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene

1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene (PubChem CID 91875663) has the molecular formula C12H7ClINO2S and a molecular weight of 391.62 g/mol. Its IUPAC name is 1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene
PubChem CID91875663
Molecular FormulaC12H7ClINO2S
Molecular Weight391.62 g/mol
Exact Mass390.89
IUPAC Name1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccccc1Sc1ccc(Cl)c(I)c1
InChIInChI=1S/C12H7ClINO2S/c13-9-6-5-8(7-10(9)14)18-12-4-2-1-3-11(12)15(16)17/h1-7H
InChIKeyKZJDJAOJXWNZMY-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

1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene
CID 91880583
[4-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472
1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene
CID 168807360
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
CID 62910973
5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline
CID 106752170
1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene
CID 91875630
3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole
CID 43808370
2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene
CID 91875646
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene?
The IUPAC name of 1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene (CID 91875663) is 1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene is O=[N+]([O-])c1ccccc1Sc1ccc(Cl)c(I)c1.
What is the InChIKey of 1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene?
The InChIKey is KZJDJAOJXWNZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClINO2S/c13-9-6-5-8(7-10(9)14)18-12-4-2-1-3-11(12)15(16)17/h1-7H.
What are the key properties of 1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene?
1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene 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-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 91875663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).