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710967-01-4 molecular structure
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2-{[(3-methylphenyl)methyl]sulfanyl}aniline

ChemBase ID: 307756
Molecular Formular: C14H15NS
Molecular Mass: 229.3406
Monoisotopic Mass: 229.09252049
SMILES and InChIs

SMILES:
S(c1c(N)cccc1)Cc1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)CSc1ccccc1N
InChI:
InChI=1S/C14H15NS/c1-11-5-4-6-12(9-11)10-16-14-8-3-2-7-13(14)15/h2-9H,10,15H2,1H3
InChIKey:
IVPDRICJTLXQCQ-UHFFFAOYSA-N

Cite this record

CBID:307756 http://www.chembase.cn/molecule-307756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(3-methylphenyl)methyl]sulfanyl}aniline
IUPAC Traditional name
2-{[(3-methylphenyl)methyl]sulfanyl}aniline
Synonyms
2-[(3-methylbenzyl)thio]aniline
CAS Number
710967-01-4
MDL Number
MFCD03551820

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4023097 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) 3.90137  LogD (pH = 7.4) 3.9065866 
Log P 3.9066536  Molar Refractivity 73.2203 cm3
Polarizability 27.77186 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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