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

C12H7ClINO2S — CID 91875646

IUPAC2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(I)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H7ClINO2S/c13-8-4-6-9(7-5-8)18-12-10(14)2-1-3-11(12)15(16)17/h1-7H
InChIKeyKVZWKIFAAKSPDK-UHFFFAOYSA-N
MW391.62 g/mol
LogP5.00
Rot. Bonds3

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

2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene (PubChem CID 91875646) has the molecular formula C12H7ClINO2S and a molecular weight of 391.62 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene
PubChem CID91875646
Molecular FormulaC12H7ClINO2S
Molecular Weight391.62 g/mol
Exact Mass390.89
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(I)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H7ClINO2S/c13-8-4-6-9(7-5-8)18-12-10(14)2-1-3-11(12)15(16)17/h1-7H
InChIKeyKVZWKIFAAKSPDK-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

2-(4-chlorophenyl)sulfanyl-3-nitrophenol
CID 91875640
1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene
CID 91875630
2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
CID 154253761
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene
CID 91875663
2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-3-nitro-1H-pyrrole
CID 18969586
1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene
CID 12605212
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
CID 91877070
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
3,4-bis[(4-chlorophenyl)sulfanyl]cyclobut-3-ene-1,2-dione
CID 606826

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene (CID 91875646) is 2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene is O=[N+]([O-])c1cccc(I)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene?
The InChIKey is KVZWKIFAAKSPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClINO2S/c13-8-4-6-9(7-5-8)18-12-10(14)2-1-3-11(12)15(16)17/h1-7H.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene?
2-(4-chlorophenyl)sulfanyl-1-iodo-3-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 2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene is sourced from PubChem (CID 91875646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).