2-(2-methylphenyl)sulfanyl-5-nitroaniline

C13H12N2O2S — CID 55080116

IUPAC2-(2-methylphenyl)sulfanyl-5-nitroaniline
SMILESCc1ccccc1Sc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H12N2O2S/c1-9-4-2-3-5-12(9)18-13-7-6-10(15(16)17)8-11(13)14/h2-8H,14H2,1H3
InChIKeyXQQFUEGUCVFROB-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.64
Rot. Bonds3

About 2-(2-methylphenyl)sulfanyl-5-nitroaniline

2-(2-methylphenyl)sulfanyl-5-nitroaniline (PubChem CID 55080116) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-5-nitroaniline.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-5-nitroaniline
PubChem CID55080116
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-(2-methylphenyl)sulfanyl-5-nitroaniline
SMILESCc1ccccc1Sc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H12N2O2S/c1-9-4-2-3-5-12(9)18-13-7-6-10(15(16)17)8-11(13)14/h2-8H,14H2,1H3
InChIKeyXQQFUEGUCVFROB-UHFFFAOYSA-N
XLogP3.64
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.64
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-(2-bromophenyl)sulfanyl-5-nitroaniline
CID 62508141
2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride
CID 58869364
2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
CID 62506493
aniline;2-methyl-5-nitroaniline
CID 154966094
2-butylsulfanyl-5-nitroaniline
CID 62508477
2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
1-N-methyl-1-N-(2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507646
2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene
CID 143108301
3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol
CID 66105283
2-methyl-5-nitroaniline sulfate
CID 20841862
(2-amino-4-nitrophenyl)-pyridin-2-ylmethanone
CID 118836157
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-5-nitroaniline?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-5-nitroaniline (CID 55080116) is 2-(2-methylphenyl)sulfanyl-5-nitroaniline.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-5-nitroaniline?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-5-nitroaniline is Cc1ccccc1Sc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-5-nitroaniline?
The InChIKey is XQQFUEGUCVFROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-4-2-3-5-12(9)18-13-7-6-10(15(16)17)8-11(13)14/h2-8H,14H2,1H3.
What are the key properties of 2-(2-methylphenyl)sulfanyl-5-nitroaniline?
2-(2-methylphenyl)sulfanyl-5-nitroaniline has a molecular weight of 260.32 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-5-nitroaniline is sourced from PubChem (CID 55080116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).