1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene

C21H17Cl2NO2S2 — CID 134930183

IUPAC1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(C(SCc2ccc(Cl)cc2)SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17Cl2NO2S2/c22-18-7-1-15(2-8-18)13-27-21(17-5-11-20(12-6-17)24(25)26)28-14-16-3-9-19(23)10-4-16/h1-12,21H,13-14H2
InChIKeyDUQIBSWAVKIGQZ-UHFFFAOYSA-N
MW450.41 g/mol
LogP7.77
Rot. Bonds8

About 1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene

1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene (PubChem CID 134930183) has the molecular formula C21H17Cl2NO2S2 and a molecular weight of 450.41 g/mol. Its IUPAC name is 1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene
PubChem CID134930183
Molecular FormulaC21H17Cl2NO2S2
Molecular Weight450.41 g/mol
Exact Mass449.01
IUPAC Name1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(C(SCc2ccc(Cl)cc2)SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17Cl2NO2S2/c22-18-7-1-15(2-8-18)13-27-21(17-5-11-20(12-6-17)24(25)26)28-14-16-3-9-19(23)10-4-16/h1-12,21H,13-14H2
InChIKeyDUQIBSWAVKIGQZ-UHFFFAOYSA-N
XLogP7.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene?
The IUPAC name of 1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene (CID 134930183) is 1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene.
What is the SMILES notation for 1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene?
The canonical SMILES for 1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene is O=[N+]([O-])c1ccc(C(SCc2ccc(Cl)cc2)SCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene?
The InChIKey is DUQIBSWAVKIGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO2S2/c22-18-7-1-15(2-8-18)13-27-21(17-5-11-20(12-6-17)24(25)26)28-14-16-3-9-19(23)10-4-16/h1-12,21H,13-14H2.
What are the key properties of 1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene?
1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene has a molecular weight of 450.41 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene is sourced from PubChem (CID 134930183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).