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2103-92-6 molecular structure
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4-(4-methylphenyl)-1,3-thiazole-2-thiol

ChemBase ID: 237168
Molecular Formular: C10H9NS2
Molecular Mass: 207.31516
Monoisotopic Mass: 207.01764129
SMILES and InChIs

SMILES:
n1c(scc1c1ccc(cc1)C)S
Canonical SMILES:
Cc1ccc(cc1)c1csc(n1)S
InChI:
InChI=1S/C10H9NS2/c1-7-2-4-8(5-3-7)9-6-13-10(12)11-9/h2-6H,1H3,(H,11,12)
InChIKey:
IFHSFJUUGCCKOC-UHFFFAOYSA-N

Cite this record

CBID:237168 http://www.chembase.cn/molecule-237168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methylphenyl)-1,3-thiazole-2-thiol
IUPAC Traditional name
4-(4-methylphenyl)-1,3-thiazole-2-thiol
Synonyms
4-(4-methylphenyl)-1,3-thiazole-2-thiol
CAS Number
2103-92-6
MDL Number
MFCD04037532
PubChem SID
164293078
PubChem CID
820765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10533 external link Add to cart Please log in.
Data Source Data ID
PubChem 820765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7673116  H Acceptors
H Donor LogD (pH = 5.5) 3.9537318 
LogD (pH = 7.4) 3.8078215  Log P 3.955993 
Molar Refractivity 58.5549 cm3 Polarizability 23.90683 Å3
Polar Surface Area 12.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
192 - 194°C expand Show data source
Hydrophobicity(logP)
3.961 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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