2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene

C12H7Cl2NO2S — CID 91876619

IUPAC2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C12H7Cl2NO2S/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H
InChIKeyZQDVIVZXGICHGE-UHFFFAOYSA-N
MW300.17 g/mol
LogP5.05
Rot. Bonds3

About 2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene

2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene (PubChem CID 91876619) has the molecular formula C12H7Cl2NO2S and a molecular weight of 300.17 g/mol. Its IUPAC name is 2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
PubChem CID91876619
Molecular FormulaC12H7Cl2NO2S
Molecular Weight300.17 g/mol
Exact Mass298.96
IUPAC Name2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C12H7Cl2NO2S/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H
InChIKeyZQDVIVZXGICHGE-UHFFFAOYSA-N
XLogP5.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.17
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
2,3-dichloro-1-(2,4-dichlorophenyl)sulfanyl-4-nitrobenzene
CID 70143774
ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate
CID 70984981
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3728349
CID 70381437
CID 70381437
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene?
The IUPAC name of 2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene (CID 91876619) is 2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene is O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene?
The InChIKey is ZQDVIVZXGICHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO2S/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H.
What are the key properties of 2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene?
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene has a molecular weight of 300.17 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 91876619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).