3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline

C13H11ClN2O2S — CID 107645657

IUPAC3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
SMILESCSc1ccccc1Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O2S/c1-19-12-8-3-2-6-10(12)15-11-7-4-5-9(14)13(11)16(17)18/h2-8,15H,1H3
InChIKeyUDSRKGTWTIFFDQ-UHFFFAOYSA-N
MW294.76 g/mol
LogP4.71
Rot. Bonds4

About 3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline

3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline (PubChem CID 107645657) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
PubChem CID107645657
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
SMILESCSc1ccccc1Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O2S/c1-19-12-8-3-2-6-10(12)15-11-7-4-5-9(14)13(11)16(17)18/h2-8,15H,1H3
InChIKeyUDSRKGTWTIFFDQ-UHFFFAOYSA-N
XLogP4.71
TPSA55.17 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 ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645666
3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline
CID 104838704
3-hydrazinyl-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107647332
N-(2-bromophenyl)-3-chloro-2-nitroaniline
CID 104838746
3-chloro-N-(2-methylsulfanylphenyl)-2-nitrobenzamide
CID 79836155
1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
CID 113458813
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
3-chloro-N-(4-ethylphenyl)-2-nitroaniline
CID 113459244
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755
N-bromo-3-methylsulfanyl-2-nitroaniline
CID 174883313

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline?
The IUPAC name of 3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline (CID 107645657) is 3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline?
The canonical SMILES for 3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline is CSc1ccccc1Nc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline?
The InChIKey is UDSRKGTWTIFFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c1-19-12-8-3-2-6-10(12)15-11-7-4-5-9(14)13(11)16(17)18/h2-8,15H,1H3.
What are the key properties of 3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline?
3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline has a molecular weight of 294.76 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline is sourced from PubChem (CID 107645657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).