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36415-21-1 molecular structure
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2-[(furan-2-ylmethyl)sulfanyl]ethan-1-amine

ChemBase ID: 30516
Molecular Formular: C7H11NOS
Molecular Mass: 157.23334
Monoisotopic Mass: 157.05613498
SMILES and InChIs

SMILES:
c1(occc1)CSCCN
Canonical SMILES:
NCCSCc1ccco1
InChI:
InChI=1S/C7H11NOS/c8-3-5-10-6-7-2-1-4-9-7/h1-2,4H,3,5-6,8H2
InChIKey:
VSPDYEHKAMKDNW-UHFFFAOYSA-N

Cite this record

CBID:30516 http://www.chembase.cn/molecule-30516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(furan-2-ylmethyl)sulfanyl]ethan-1-amine
IUPAC Traditional name
2-[(furan-2-ylmethyl)sulfanyl]ethanamine
Synonyms
2-{[(Fur-2-yl)methyl]sulphanyl}ethylamine
2-{[(Fur-2-yl)methyl]thio}ethylamine
2-(Furfurylthio)ethylamine
2-{[(2-Aminoethyl)thio]methyl}furan
2-(Furan-2-ylmethylsulfanyl)-ethylamine
CAS Number
36415-21-1
MDL Number
MFCD01075029
PubChem SID
160993823
PubChem CID
118970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 118970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3129747  LogD (pH = 7.4) -1.5416499 
Log P 0.6919446  Molar Refractivity 44.2514 cm3
Polarizability 17.301823 Å3 Polar Surface Area 39.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Density
1.13 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Stench/Hygroscopic/Keep Cold/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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