2-(2-nitrophenyl)sulfanylaniline

C12H10N2O2S — CID 699904

IUPAC2-(2-nitrophenyl)sulfanylaniline
SMILESNc1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O2S/c13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(15)16/h1-8H,13H2
InChIKeyQREMWHOIUTWWSC-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.33
Rot. Bonds3

About 2-(2-nitrophenyl)sulfanylaniline

2-(2-nitrophenyl)sulfanylaniline (PubChem CID 699904) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfanylaniline.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfanylaniline
PubChem CID699904
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name2-(2-nitrophenyl)sulfanylaniline
SMILESNc1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O2S/c13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(15)16/h1-8H,13H2
InChIKeyQREMWHOIUTWWSC-UHFFFAOYSA-N
XLogP3.33
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.33
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

Sulfide, bis(2,4-dinitrophenyl)
CID 95960
Benzene, 1,1'-thiobis[4-nitro-
CID 14655
1,2-Bis(2-aminophenylthio)ethane
CID 92343
Benzene, 1,1'-sulfonylbis(3-nitro-
CID 71050
Benzenamine, 2-(phenylsulfonyl)-
CID 77956
Bis(4-nitrophenyl) sulphone
CID 70871
4-(p-Nitrophenylthio)aniline
CID 7566
2-(Phenylthio)aniline
CID 365393
2-Nitrophenyl phenyl sulfone
CID 64984
Bis(2-nitrophenyl)sulfone
CID 365388
Benzene, 1,1'-thiobis[2-nitro-
CID 363892
4-Nitrophenyl phenyl sulfide
CID 13720

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfanylaniline?
The IUPAC name of 2-(2-nitrophenyl)sulfanylaniline (CID 699904) is 2-(2-nitrophenyl)sulfanylaniline.
What is the SMILES notation for 2-(2-nitrophenyl)sulfanylaniline?
The canonical SMILES for 2-(2-nitrophenyl)sulfanylaniline is Nc1ccccc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)sulfanylaniline?
The InChIKey is QREMWHOIUTWWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(15)16/h1-8H,13H2.
What are the key properties of 2-(2-nitrophenyl)sulfanylaniline?
2-(2-nitrophenyl)sulfanylaniline has a molecular weight of 246.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfanylaniline is sourced from PubChem (CID 699904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).