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7624-35-3 molecular structure
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1-tert-butyl-1H-1,2,3,4-tetrazole-5-thiol

ChemBase ID: 250614
Molecular Formular: C5H10N4S
Molecular Mass: 158.2247
Monoisotopic Mass: 158.06261734
SMILES and InChIs

SMILES:
n1(c(nnn1)S)C(C)(C)C
Canonical SMILES:
Sc1nnnn1C(C)(C)C
InChI:
InChI=1S/C5H10N4S/c1-5(2,3)9-4(10)6-7-8-9/h1-3H3,(H,6,8,10)
InChIKey:
TYVQFMFAGGWJLV-UHFFFAOYSA-N

Cite this record

CBID:250614 http://www.chembase.cn/molecule-250614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl-1H-1,2,3,4-tetrazole-5-thiol
IUPAC Traditional name
1-tert-butyl-1,2,3,4-tetrazole-5-thiol
Synonyms
1-tert-butyl-1H-tetrazole-5-thiol
CAS Number
7624-35-3
MDL Number
MFCD05625732
PubChem SID
164306524
PubChem CID
2729625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-15004 external link Add to cart Please log in.
Data Source Data ID
PubChem 2729625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5521994  H Acceptors
H Donor LogD (pH = 5.5) 1.1804386 
LogD (pH = 7.4) 0.9638803  Log P 1.1841285 
Molar Refractivity 54.8233 cm3 Polarizability 15.783999 Å3
Polar Surface Area 43.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.41 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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