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55021-77-7 molecular structure
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4-(methylsulfanyl)butan-1-amine

ChemBase ID: 174353
Molecular Formular: C5H13NS
Molecular Mass: 119.22842
Monoisotopic Mass: 119.07687042
SMILES and InChIs

SMILES:
NCCCCSC
Canonical SMILES:
CSCCCCN
InChI:
InChI=1S/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3
InChIKey:
DFOFJJHACXCMCO-UHFFFAOYSA-N

Cite this record

CBID:174353 http://www.chembase.cn/molecule-174353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(methylsulfanyl)butan-1-amine
IUPAC Traditional name
4-(methylsulfanyl)butan-1-amine
Synonyms
4-(Methylthio)-1-butanamine
4-Methylsulfanylbutylamine
4-(Methylthio)butylamine
4-(Methylthio)-1-butylamine
4-(methylsulfanyl)butan-1-amine
CAS Number
55021-77-7
MDL Number
MFCD09841013
PubChem SID
164230263
PubChem CID
533935

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 533935 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1238298  LogD (pH = 7.4) -1.7035197 
Log P 0.90014017  Molar Refractivity 36.4007 cm3
Polarizability 14.539023 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Tetrahydrofuran expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Boiling Point
188-190°C expand Show data source
Hydrophobicity(logP)
0.542 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lampe, J., et al.: J. Nutr., 132, 2991 (2002)
  • • Vermeulen, M., et al.: Eur. J. Med. Chem., 38, 729 (2002)
  • • Conaway, C., et al.: Cancer Res., 65, 8548 (2002)
  • • Ronconi, L., et a.: J. Med. Chem., 49, 1648 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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