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383131-95-1 molecular structure
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4-(4-methanesulfonylphenyl)-1,3-thiazol-2-amine

ChemBase ID: 22528
Molecular Formular: C10H10N2O2S2
Molecular Mass: 254.3286
Monoisotopic Mass: 254.01836957
SMILES and InChIs

SMILES:
n1c(scc1c1ccc(S(=O)(=O)C)cc1)N
Canonical SMILES:
Nc1scc(n1)c1ccc(cc1)S(=O)(=O)C
InChI:
InChI=1S/C10H10N2O2S2/c1-16(13,14)8-4-2-7(3-5-8)9-6-15-10(11)12-9/h2-6H,1H3,(H2,11,12)
InChIKey:
VQEMDSRIOVZAOM-UHFFFAOYSA-N

Cite this record

CBID:22528 http://www.chembase.cn/molecule-22528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methanesulfonylphenyl)-1,3-thiazol-2-amine
IUPAC Traditional name
4-(4-methanesulfonylphenyl)-1,3-thiazol-2-amine
Synonyms
4-[4-(Methylsulfonyl)phenyl]-1,3-thiazol-2-ylamine
2-Amino-4-[4-(methylsulphonyl)phenyl]-1,3-thiazole
4-[4-(methylsulfonyl)phenyl]-1,3-thiazol-2-amine
CAS Number
383131-95-1
MDL Number
MFCD02663888
PubChem SID
160985835
PubChem CID
2759531

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.692219  H Acceptors
H Donor LogD (pH = 5.5) 1.3455572 
LogD (pH = 7.4) 1.3605521  Log P 1.3607469 
Molar Refractivity 64.2079 cm3 Polarizability 26.167799 Å3
Polar Surface Area 73.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
254 - 256 °C expand Show data source
260 - 262°C expand Show data source
Hydrophobicity(logP)
0.796 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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