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136620-24-1 molecular structure
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2-{[(4-methylphenyl)methyl]sulfanyl}aniline

ChemBase ID: 307755
Molecular Formular: C14H15NS
Molecular Mass: 229.3406
Monoisotopic Mass: 229.09252049
SMILES and InChIs

SMILES:
S(c1c(N)cccc1)Cc1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)CSc1ccccc1N
InChI:
InChI=1S/C14H15NS/c1-11-6-8-12(9-7-11)10-16-14-5-3-2-4-13(14)15/h2-9H,10,15H2,1H3
InChIKey:
MVJABYMVHVSANO-UHFFFAOYSA-N

Cite this record

CBID:307755 http://www.chembase.cn/molecule-307755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(4-methylphenyl)methyl]sulfanyl}aniline
IUPAC Traditional name
2-{[(4-methylphenyl)methyl]sulfanyl}aniline
Synonyms
2-[(4-methylbenzyl)thio]aniline
CAS Number
136620-24-1
MDL Number
MFCD02152603

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4023096 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9013715  LogD (pH = 7.4) 3.9065866 
Log P 3.9066536  Molar Refractivity 73.2203 cm3
Polarizability 27.771826 Å3 Polar Surface Area 26.02 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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