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

C12H6Cl2N2O4S — CID 3049929

IUPAC2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C12H6Cl2N2O4S/c13-9-5-7(15(17)18)1-3-11(9)21-12-4-2-8(16(19)20)6-10(12)14/h1-6H
InChIKeyVLJCUEJFRMCVAS-UHFFFAOYSA-N
MW345.16 g/mol
LogP4.96
Rot. Bonds4

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

2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene (PubChem CID 3049929) has the molecular formula C12H6Cl2N2O4S and a molecular weight of 345.16 g/mol. Its IUPAC name is 2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene
PubChem CID3049929
Molecular FormulaC12H6Cl2N2O4S
Molecular Weight345.16 g/mol
Exact Mass343.94
IUPAC Name2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C12H6Cl2N2O4S/c13-9-5-7(15(17)18)1-3-11(9)21-12-4-2-8(16(19)20)6-10(12)14/h1-6H
InChIKeyVLJCUEJFRMCVAS-UHFFFAOYSA-N
XLogP4.96
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Benzene, 1,1'-thiobis[4-nitro-
CID 14655
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
2-Chloro-4-nitrobenzene-1-thiol
CID 305730
1-(4-Chlorophenyl)sulfanyl-2-nitrobenzene
CID 365394
2-Chloro-5-nitrophenyl disulfide
CID 385950
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene?
The IUPAC name of 2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene (CID 3049929) is 2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene is O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene?
The InChIKey is VLJCUEJFRMCVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N2O4S/c13-9-5-7(15(17)18)1-3-11(9)21-12-4-2-8(16(19)20)6-10(12)14/h1-6H.
What are the key properties of 2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene?
2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene has a molecular weight of 345.16 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-chloro-4-nitrophenyl)sulfanyl-4-nitrobenzene is sourced from PubChem (CID 3049929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).