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270262-95-8 molecular structure
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4-(cyclohexylsulfanyl)-3-nitrobenzaldehyde

ChemBase ID: 44261
Molecular Formular: C13H15NO3S
Molecular Mass: 265.3281
Monoisotopic Mass: 265.07726435
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C=O)[N+](=O)[O-])SC1CCCCC1
Canonical SMILES:
O=Cc1ccc(c(c1)[N+](=O)[O-])SC1CCCCC1
InChI:
InChI=1S/C13H15NO3S/c15-9-10-6-7-13(12(8-10)14(16)17)18-11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKey:
SXIMCYMJTYWOMN-UHFFFAOYSA-N

Cite this record

CBID:44261 http://www.chembase.cn/molecule-44261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(cyclohexylsulfanyl)-3-nitrobenzaldehyde
IUPAC Traditional name
4-(cyclohexylsulfanyl)-3-nitrobenzaldehyde
Synonyms
4-(Cyclohexylsulfanyl)-3-nitrobenzenecarbaldehyde
4-(Cyclohexylthio)-3-nitrobenzaldehyde
CAS Number
270262-95-8
MDL Number
MFCD00098772
PubChem SID
162049024
PubChem CID
2779985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.845664  LogD (pH = 7.4) 3.845664 
Log P 3.845664  Molar Refractivity 73.8382 cm3
Polarizability 27.46935 Å3 Polar Surface Area 62.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98 - 99 °C expand Show data source
98-99°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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