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302956-47-4 molecular structure
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5-[2-(4-methylbenzenesulfonyl)ethyl]-1,3,4-thiadiazol-2-amine

ChemBase ID: 10952
Molecular Formular: C11H13N3O2S2
Molecular Mass: 283.36982
Monoisotopic Mass: 283.04491867
SMILES and InChIs

SMILES:
n1nc(sc1CCS(=O)(=O)c1ccc(cc1)C)N
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)CCc1nnc(s1)N
InChI:
InChI=1S/C11H13N3O2S2/c1-8-2-4-9(5-3-8)18(15,16)7-6-10-13-14-11(12)17-10/h2-5H,6-7H2,1H3,(H2,12,14)
InChIKey:
CFYGMOYWXOCYTD-UHFFFAOYSA-N

Cite this record

CBID:10952 http://www.chembase.cn/molecule-10952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(4-methylbenzenesulfonyl)ethyl]-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-[2-(4-methylbenzenesulfonyl)ethyl]-1,3,4-thiadiazol-2-amine
Synonyms
5-[2-(Toluene-4-sulfonyl)ethyl]-[1,3,4]-thiadiazol-2-ylamine
CAS Number
302956-47-4
MDL Number
MFCD00436809
PubChem SID
160974259
PubChem CID
749781

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
007884 external link Add to cart Please log in.
Data Source Data ID
PubChem 749781 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.176883  H Acceptors
H Donor LogD (pH = 5.5) 1.1441836 
LogD (pH = 7.4) 1.1441873  Log P 1.1441875 
Molar Refractivity 73.1637 cm3 Polarizability 27.62249 Å3
Polar Surface Area 85.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT 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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