4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline

C13H10BrClN2O2S — CID 114381691

IUPAC4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline
SMILESNc1ccc(SCc2ccc(Br)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H10BrClN2O2S/c14-9-2-1-8(12(5-9)17(18)19)7-20-13-4-3-10(16)6-11(13)15/h1-6H,7,16H2
InChIKeyWAFLFNOXWKIBKS-UHFFFAOYSA-N
MW373.66 g/mol
LogP4.89
Rot. Bonds4

About 4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline

4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline (PubChem CID 114381691) has the molecular formula C13H10BrClN2O2S and a molecular weight of 373.66 g/mol. Its IUPAC name is 4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline.

Molecular Properties

Compound Name4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline
PubChem CID114381691
Molecular FormulaC13H10BrClN2O2S
Molecular Weight373.66 g/mol
Exact Mass371.93
IUPAC Name4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline
SMILESNc1ccc(SCc2ccc(Br)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H10BrClN2O2S/c14-9-2-1-8(12(5-9)17(18)19)7-20-13-4-3-10(16)6-11(13)15/h1-6H,7,16H2
InChIKeyWAFLFNOXWKIBKS-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]-5-chloroaniline
CID 114381678
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-4-chloroaniline
CID 114381720
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 43305426
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493
1-(4-bromo-2-nitrophenyl)-3-(2-chlorophenyl)propan-2-amine
CID 114382734
1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 114381702
3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
CID 115980677
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
CID 27312029
1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol
CID 114382675
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]acetic acid
CID 114380683
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline?
The IUPAC name of 4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline (CID 114381691) is 4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline.
What is the SMILES notation for 4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline?
The canonical SMILES for 4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline is Nc1ccc(SCc2ccc(Br)cc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline?
The InChIKey is WAFLFNOXWKIBKS-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(16)6-11(13)15/h1-6H,7,16H2.
What are the key properties of 4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline?
4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-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 4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline is sourced from PubChem (CID 114381691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).