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56610-81-2 molecular structure
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2-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-ol

ChemBase ID: 89351
Molecular Formular: C3H6N4OS
Molecular Mass: 146.17094
Monoisotopic Mass: 146.02623183
SMILES and InChIs

SMILES:
n1c(n(CCO)nn1)S
Canonical SMILES:
OCCn1nnnc1S
InChI:
InChI=1S/C3H6N4OS/c8-2-1-7-3(9)4-5-6-7/h8H,1-2H2,(H,4,6,9)
InChIKey:
YKYUEQRWYGVUKB-UHFFFAOYSA-N

Cite this record

CBID:89351 http://www.chembase.cn/molecule-89351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-ol
IUPAC Traditional name
2-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)ethanol
Synonyms
1-(2-Hydroxyethyl)-5-mercapto-1H-tetrazole
1-(2-Hydroxyethyl)-1H-tetrazole-5-thiol
CAS Number
56610-81-2
MDL Number
MFCD06658157
PubChem SID
162076231
PubChem CID
10307870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR4857 external link Add to cart Please log in.
Data Source Data ID
PubChem 10307870 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1617675  H Acceptors
H Donor LogD (pH = 5.5) -0.5689398 
LogD (pH = 7.4) -0.96892035  Log P -0.5599331 
Molar Refractivity 47.31 cm3 Polarizability 12.828414 Å3
Polar Surface Area 63.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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