2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline

C13H10BrClN2O2S — CID 114381678

IUPAC2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline
SMILESNc1cc(Cl)ccc1SCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrClN2O2S/c14-9-2-1-8(12(5-9)17(18)19)7-20-13-4-3-10(15)6-11(13)16/h1-6H,7,16H2
InChIKeyFVKHOWMABQXBQD-UHFFFAOYSA-N
MW373.66 g/mol
LogP4.89
Rot. Bonds4

About 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline

2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline (PubChem CID 114381678) has the molecular formula C13H10BrClN2O2S and a molecular weight of 373.66 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline
PubChem CID114381678
Molecular FormulaC13H10BrClN2O2S
Molecular Weight373.66 g/mol
Exact Mass371.93
IUPAC Name2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline
SMILESNc1cc(Cl)ccc1SCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrClN2O2S/c14-9-2-1-8(12(5-9)17(18)19)7-20-13-4-3-10(15)6-11(13)16/h1-6H,7,16H2
InChIKeyFVKHOWMABQXBQD-UHFFFAOYSA-N
XLogP4.89
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.66
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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]-4-chloroaniline
CID 114381720
4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline
CID 114381691
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493
2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline
CID 125464567
2-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 62102597
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43305920
1-(4-bromo-2-nitrophenyl)-3-(2-chlorophenyl)propan-2-amine
CID 114382734
2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
CID 130412250
1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 114381702
4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79533886
2-[(2-bromophenyl)sulfanylmethyl]-5-chloroaniline
CID 62102418

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline (CID 114381678) is 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline is Nc1cc(Cl)ccc1SCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline?
The InChIKey is FVKHOWMABQXBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2S/c14-9-2-1-8(12(5-9)17(18)19)7-20-13-4-3-10(15)6-11(13)16/h1-6H,7,16H2.
What are the key properties of 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline?
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline has a molecular weight of 373.66 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline is sourced from PubChem (CID 114381678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).