4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline

C13H11ClN2O2S — CID 79134517

IUPAC4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
SMILESNc1ccc(Cl)c(SCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H11ClN2O2S/c14-12-6-3-10(15)7-13(12)19-8-9-1-4-11(5-2-9)16(17)18/h1-7H,8,15H2
InChIKeyZZJRUOMKUAVPNT-UHFFFAOYSA-N
MW294.76 g/mol
LogP4.12
Rot. Bonds4

About 4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline

4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline (PubChem CID 79134517) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
PubChem CID79134517
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
SMILESNc1ccc(Cl)c(SCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H11ClN2O2S/c14-12-6-3-10(15)7-13(12)19-8-9-1-4-11(5-2-9)16(17)18/h1-7H,8,15H2
InChIKeyZZJRUOMKUAVPNT-UHFFFAOYSA-N
XLogP4.12
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 54.12
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

4-chloro-3-[(4-methylphenyl)methylsulfanyl]aniline
CID 79134358
2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345252
3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
CID 115980677
5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43305920
3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43304718
5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107881834
1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol
CID 165037710
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43299910
3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline
CID 81182124
3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 43305426
1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169240

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline (CID 79134517) is 4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline is Nc1ccc(Cl)c(SCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is ZZJRUOMKUAVPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c14-12-6-3-10(15)7-13(12)19-8-9-1-4-11(5-2-9)16(17)18/h1-7H,8,15H2.
What are the key properties of 4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline?
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 294.76 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79134517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).