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172349-10-9 molecular structure
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5-(aminomethyl)thiophene-2-carbonitrile

ChemBase ID: 117033
Molecular Formular: C6H6N2S
Molecular Mass: 138.19024
Monoisotopic Mass: 138.0251692
SMILES and InChIs

SMILES:
s1c(C#N)ccc1CN
Canonical SMILES:
NCc1ccc(s1)C#N
InChI:
InChI=1S/C6H6N2S/c7-3-5-1-2-6(4-8)9-5/h1-2H,3,7H2
InChIKey:
FHYNZXSHHPBOBK-UHFFFAOYSA-N

Cite this record

CBID:117033 http://www.chembase.cn/molecule-117033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(aminomethyl)thiophene-2-carbonitrile
IUPAC Traditional name
5-(aminomethyl)thiophene-2-carbonitrile
Synonyms
5-(aminomethyl)thiophene-2-carbonitrile hydrocloride
5-Aminomethyl-thiophene-2-carbonitrile
CAS Number
172349-10-9
227279-10-9
MDL Number
MFCD06658320
PubChem SID
162102375
PubChem CID
9834089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9834089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7544004  LogD (pH = 7.4) -0.20047317 
Log P 1.0004312  Molar Refractivity 36.927 cm3
Polarizability 14.198697 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.367 expand Show data source
Purity
95% expand Show data source
96% expand Show data source
98% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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