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MFCD00121816 molecular structure
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2-[(2-nitrophenyl)sulfanyl]aniline

ChemBase ID: 91130
Molecular Formular: C12H10N2O2S
Molecular Mass: 246.285
Monoisotopic Mass: 246.04629857
SMILES and InChIs

SMILES:
Nc1c(cccc1)Sc1ccccc1[N+](=O)[O-]
Canonical SMILES:
Nc1ccccc1Sc1ccccc1[N+](=O)[O-]
InChI:
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
InChIKey:
QREMWHOIUTWWSC-UHFFFAOYSA-N

Cite this record

CBID:91130 http://www.chembase.cn/molecule-91130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-nitrophenyl)sulfanyl]aniline
IUPAC Traditional name
2-[(2-nitrophenyl)sulfanyl]aniline
Synonyms
2-Amino-2'-nitrodiphenyl thioether
MDL Number
MFCD00121816
PubChem SID
162077834
PubChem CID
699904

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6644 external link Add to cart Please log in.
Data Source Data ID
PubChem 699904 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2719378  LogD (pH = 7.4) 3.2730393 
Log P 3.2730534  Molar Refractivity 70.7672 cm3
Polarizability 25.962118 Å3 Polar Surface Area 71.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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