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120350-37-0 molecular structure
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1-(2,5-dimethylthiophen-3-yl)ethan-1-amine

ChemBase ID: 255891
Molecular Formular: C8H13NS
Molecular Mass: 155.26052
Monoisotopic Mass: 155.07687042
SMILES and InChIs

SMILES:
c1(c(sc(c1)C)C)C(N)C
Canonical SMILES:
Cc1cc(c(s1)C)C(N)C
InChI:
InChI=1S/C8H13NS/c1-5-4-8(6(2)9)7(3)10-5/h4,6H,9H2,1-3H3
InChIKey:
FCVVALGYYCPMEM-UHFFFAOYSA-N

Cite this record

CBID:255891 http://www.chembase.cn/molecule-255891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,5-dimethylthiophen-3-yl)ethan-1-amine
IUPAC Traditional name
1-(2,5-dimethylthiophen-3-yl)ethanamine
Synonyms
1-(2,5-dimethylthien-3-yl)ethanamine
CAS Number
120350-37-0
MDL Number
MFCD05215242
PubChem SID
164311801
PubChem CID
3614460

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-35196 external link Add to cart Please log in.
Data Source Data ID
PubChem 3614460 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.3949933  LogD (pH = 7.4) 0.58328146 
Log P 2.5877528  Molar Refractivity 46.1686 cm3
Polarizability 17.70413 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.997 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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