4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline

C13H10Cl2N2O2S — CID 79528493

IUPAC4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10Cl2N2O2S/c14-9-2-1-8(12(5-9)17(18)19)7-20-13-6-10(15)3-4-11(13)16/h1-6H,7,16H2
InChIKeyAVOJSDGGVJGUSN-UHFFFAOYSA-N
MW329.21 g/mol
LogP4.78
Rot. Bonds4

About 4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline

4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline (PubChem CID 79528493) has the molecular formula C13H10Cl2N2O2S and a molecular weight of 329.21 g/mol. Its IUPAC name is 4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
PubChem CID79528493
Molecular FormulaC13H10Cl2N2O2S
Molecular Weight329.21 g/mol
Exact Mass327.98
IUPAC Name4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10Cl2N2O2S/c14-9-2-1-8(12(5-9)17(18)19)7-20-13-6-10(15)3-4-11(13)16/h1-6H,7,16H2
InChIKeyAVOJSDGGVJGUSN-UHFFFAOYSA-N
XLogP4.78
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 54.78
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
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline
CID 114381678
2-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 62102597
4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79525147
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 55035943
4-chloro-2-nitroaniline
CID 6979
(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 94352815
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66233499
[3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol
CID 66347983
4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline
CID 114381691
[2-[(2,5-dichlorophenyl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353432
4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 79142140

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline (CID 79528493) is 4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline is Nc1ccc(Cl)cc1SCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is AVOJSDGGVJGUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2S/c14-9-2-1-8(12(5-9)17(18)19)7-20-13-6-10(15)3-4-11(13)16/h1-6H,7,16H2.
What are the key properties of 4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline?
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 329.21 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79528493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).