4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene

C14H10Br2N2O4S — CID 87537802

IUPAC4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1CSCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10Br2N2O4S/c15-11-3-1-9(13(5-11)17(19)20)7-23-8-10-2-4-12(16)6-14(10)18(21)22/h1-6H,7-8H2
InChIKeyNTWODEQICVDZIO-UHFFFAOYSA-N
MW462.12 g/mol
LogP5.46
Rot. Bonds6

About 4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene

4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene (PubChem CID 87537802) has the molecular formula C14H10Br2N2O4S and a molecular weight of 462.12 g/mol. Its IUPAC name is 4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
PubChem CID87537802
Molecular FormulaC14H10Br2N2O4S
Molecular Weight462.12 g/mol
Exact Mass459.87
IUPAC Name4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1CSCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10Br2N2O4S/c15-11-3-1-9(13(5-11)17(19)20)7-23-8-10-2-4-12(16)6-14(10)18(21)22/h1-6H,7-8H2
InChIKeyNTWODEQICVDZIO-UHFFFAOYSA-N
XLogP5.46
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.12
LogP ≤ 55.46
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

2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
CID 114380683
1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 114381702
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687
methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate
CID 114381671
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline
CID 114381691
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline
CID 114381678
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-4-chloroaniline
CID 114381720
3-[(4-bromo-2-nitrophenyl)methylsulfanyl]benzoic acid
CID 114380692
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol
CID 114382675

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene?
The IUPAC name of 4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene (CID 87537802) is 4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene is O=[N+]([O-])c1cc(Br)ccc1CSCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene?
The InChIKey is NTWODEQICVDZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O4S/c15-11-3-1-9(13(5-11)17(19)20)7-23-8-10-2-4-12(16)6-14(10)18(21)22/h1-6H,7-8H2.
What are the key properties of 4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene?
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene has a molecular weight of 462.12 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene is sourced from PubChem (CID 87537802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).