2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene

C12H7Cl2NO2S — CID 1241310

IUPAC2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C12H7Cl2NO2S/c13-8-1-4-10(5-2-8)18-12-6-3-9(15(16)17)7-11(12)14/h1-7H
InChIKeyTXJVEYALFAFVEN-UHFFFAOYSA-N
MW300.17 g/mol
LogP5.05
Rot. Bonds3

About 2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene

2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene (PubChem CID 1241310) has the molecular formula C12H7Cl2NO2S and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene
PubChem CID1241310
Molecular FormulaC12H7Cl2NO2S
Molecular Weight300.17 g/mol
Exact Mass298.96
IUPAC Name2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C12H7Cl2NO2S/c13-8-1-4-10(5-2-8)18-12-6-3-9(15(16)17)7-11(12)14/h1-7H
InChIKeyTXJVEYALFAFVEN-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

Bis(4-chloro-2-nitrophenyl) disulfide
CID 74907
1-Benzenesulfonyl-4-chloro-2-nitro-benzene
CID 291461
4-Chloro-2-nitro-1-(phenylthio)benzene
CID 376977
4-Chloro-4'-nitrodiphenyl sulfide
CID 140869
1-(4-Chlorophenyl)sulfanyl-2-nitrobenzene
CID 365394
2-Chloro-4-nitrobenzene-1-thiol
CID 305730
2-Chloro-4-nitro-1-phenylsulfanyl-benzene
CID 2806991
2-(4-Chloro-2-nitro-phenylsulfanyl)-phenylamine
CID 2807179
4-Chlorophenyl 2,4-dinitrophenyl sulfide
CID 459028
4-(4-Chloro-2-nitrophenyl)sulfanylaniline
CID 14531504
2-Chloro-4-nitrophenyl 2-thienyl sulphide
CID 18967579
2-Nitrophenyl 4-chlorophenyl sulfone
CID 257545

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene?
The IUPAC name of 2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene (CID 1241310) is 2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene is O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene?
The InChIKey is TXJVEYALFAFVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO2S/c13-8-1-4-10(5-2-8)18-12-6-3-9(15(16)17)7-11(12)14/h1-7H.
What are the key properties of 2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene?
2-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene 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-chloro-1-(4-chlorophenyl)sulfanyl-4-nitrobenzene is sourced from PubChem (CID 1241310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).