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MFCD08165823 molecular structure
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2-(4-methylbenzenesulfonyl)-2-(thiophen-2-yl)ethan-1-amine

ChemBase ID: 92923
Molecular Formular: C13H15NO2S2
Molecular Mass: 281.3937
Monoisotopic Mass: 281.05442073
SMILES and InChIs

SMILES:
s1c(ccc1)C(S(=O)(=O)c1ccc(cc1)C)CN
Canonical SMILES:
NCC(S(=O)(=O)c1ccc(cc1)C)c1cccs1
InChI:
InChI=1S/C13H15NO2S2/c1-10-4-6-11(7-5-10)18(15,16)13(9-14)12-3-2-8-17-12/h2-8,13H,9,14H2,1H3
InChIKey:
AZBMATSFSORDIL-UHFFFAOYSA-N

Cite this record

CBID:92923 http://www.chembase.cn/molecule-92923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylbenzenesulfonyl)-2-(thiophen-2-yl)ethan-1-amine
IUPAC Traditional name
2-(4-methylbenzenesulfonyl)-2-(thiophen-2-yl)ethanamine
Synonyms
2-[(4-Methylphenyl)sulphonyl]-2-(2-thienyl)ethylamine
MDL Number
MFCD08165823
PubChem SID
162079621
PubChem CID
16641340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9751 external link Add to cart Please log in.
Data Source Data ID
PubChem 16641340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.65949  H Acceptors
H Donor LogD (pH = 5.5) 0.35040176 
LogD (pH = 7.4) 2.02613  Log P 2.531492 
Molar Refractivity 73.8525 cm3 Polarizability 29.684727 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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