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120277-87-4 molecular structure
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1,2,3-thiadiazol-5-ylmethanol

ChemBase ID: 246749
Molecular Formular: C3H4N2OS
Molecular Mass: 116.14166
Monoisotopic Mass: 116.00443376
SMILES and InChIs

SMILES:
n1ncc(s1)CO
Canonical SMILES:
OCc1cnns1
InChI:
InChI=1S/C3H4N2OS/c6-2-3-1-4-5-7-3/h1,6H,2H2
InChIKey:
PNHGMSJMBREBKO-UHFFFAOYSA-N

Cite this record

CBID:246749 http://www.chembase.cn/molecule-246749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3-thiadiazol-5-ylmethanol
(1,2,3-thiadiazol-5-yl)methanol
IUPAC Traditional name
1,2,3-thiadiazol-5-ylmethanol
Synonyms
1,2,3-thiadiazol-5-ylmethanol
1,2,3-Thiadiazole-5-methanol
CAS Number
120277-87-4
MDL Number
MFCD12911786
PubChem SID
164302659
PubChem CID
18411639

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18411639 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.811047  H Acceptors
H Donor LogD (pH = 5.5) -0.07292776 
LogD (pH = 7.4) -0.07292861  Log P -0.07292691 
Molar Refractivity 26.956 cm3 Polarizability 9.858058 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
34 - 36°C expand Show data source
Hydrophobicity(logP)
-1.214 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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