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129340-04-1 molecular structure
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1-(4-methylphenyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

ChemBase ID: 230273
Molecular Formular: C17H16N2S
Molecular Mass: 280.38734
Monoisotopic Mass: 280.10341952
SMILES and InChIs

SMILES:
c1(c(nc(c2c1CCCC2)c1ccc(cc1)C)S)C#N
Canonical SMILES:
N#Cc1c(S)nc(c2c1CCCC2)c1ccc(cc1)C
InChI:
InChI=1S/C17H16N2S/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15(10-18)17(20)19-16/h6-9H,2-5H2,1H3,(H,19,20)
InChIKey:
WSBLVDBNRGBMFY-UHFFFAOYSA-N

Cite this record

CBID:230273 http://www.chembase.cn/molecule-230273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylphenyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
IUPAC Traditional name
1-(4-methylphenyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Synonyms
3-Mercapto-1-p-tolyl-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile
CAS Number
129340-04-1
MDL Number
MFCD02984094
PubChem SID
164286183
PubChem CID
920402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03365 external link Add to cart Please log in.
Data Source Data ID
PubChem 920402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8184605  H Acceptors
H Donor LogD (pH = 5.5) 5.2960825 
LogD (pH = 7.4) 5.163888  Log P 5.2980857 
Molar Refractivity 85.2336 cm3 Polarizability 33.58314 Å3
Polar Surface Area 36.68 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
5.262 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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