Home > Compound List > Compound details
710292-49-2 molecular structure
click picture or here to close

2-{[(4-fluorophenyl)methyl]sulfanyl}aniline

ChemBase ID: 312383
Molecular Formular: C13H12FNS
Molecular Mass: 233.3044832
Monoisotopic Mass: 233.06744861
SMILES and InChIs

SMILES:
S(c1c(N)cccc1)Cc1ccc(F)cc1
Canonical SMILES:
Fc1ccc(cc1)CSc1ccccc1N
InChI:
InChI=1S/C13H12FNS/c14-11-7-5-10(6-8-11)9-16-13-4-2-1-3-12(13)15/h1-8H,9,15H2
InChIKey:
CBQNUUSADNBAOX-UHFFFAOYSA-N

Cite this record

CBID:312383 http://www.chembase.cn/molecule-312383.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(4-fluorophenyl)methyl]sulfanyl}aniline
IUPAC Traditional name
2-{[(4-fluorophenyl)methyl]sulfanyl}aniline
Synonyms
2-[(4-fluorobenzyl)thio]aniline
CAS Number
710292-49-2
MDL Number
MFCD03551671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 9070959 external link Add to cart
Data Source Data ID Price
ChemBridge
9070959 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5330667  LogD (pH = 7.4) 3.535898 
Log P 3.535934  Molar Refractivity 68.3955 cm3
Polarizability 25.596209 Å3 Polar Surface Area 26.02 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle