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16064-21-4 molecular structure
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2-sulfanyl-5,6,7,8-tetrahydroquinazolin-4-ol

ChemBase ID: 41665
Molecular Formular: C8H10N2OS
Molecular Mass: 182.2428
Monoisotopic Mass: 182.05138395
SMILES and InChIs

SMILES:
n1c(c2c(nc1S)CCCC2)O
Canonical SMILES:
Sc1nc2CCCCc2c(n1)O
InChI:
InChI=1S/C8H10N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H2,(H2,9,10,11,12)
InChIKey:
BRCPOVNFTXLBPI-UHFFFAOYSA-N

Cite this record

CBID:41665 http://www.chembase.cn/molecule-41665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-sulfanyl-5,6,7,8-tetrahydroquinazolin-4-ol
IUPAC Traditional name
2-sulfanyl-5,6,7,8-tetrahydroquinazolin-4-ol
Synonyms
2-Sulfanyl-5,6,7,8-tetrahydro-4-quinazolinol
4-Hydroxy-2-mercapto-5,6,7,8-tetrahydroquinazoline
4-Hydroxy-5,6,7,8-tetrahydroquinazoline-2-thiol
CAS Number
16064-21-4
MDL Number
MFCD00665849
PubChem SID
162046428
PubChem CID
2736557

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736557 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.943887  H Acceptors
H Donor LogD (pH = 5.5) 2.4386382 
LogD (pH = 7.4) 2.426853  Log P 2.438791 
Molar Refractivity 50.0309 cm3 Polarizability 18.714968 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
337 - 339 °C expand Show data source
337-339°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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