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77248-65-8 molecular structure
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5-(methylsulfanyl)-1H-indole

ChemBase ID: 800335
Molecular Formular: C9H9NS
Molecular Mass: 163.23946
Monoisotopic Mass: 163.04557029
SMILES and InChIs

SMILES:
c1cc2cc(ccc2[nH]1)SC
Canonical SMILES:
CSc1ccc2c(c1)cc[nH]2
InChI:
InChI=1S/C9H9NS/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
InChIKey:
SDCBCVSFFGUNSH-UHFFFAOYSA-N

Cite this record

CBID:800335 http://www.chembase.cn/molecule-800335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(methylsulfanyl)-1H-indole
IUPAC Traditional name
5-(methylsulfanyl)-1H-indole
Synonyms
5-Methylsulfanyl-1H-indole
CAS Number
77248-65-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15797 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15797 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.417795  H Acceptors
H Donor LogD (pH = 5.5) 2.7002249 
LogD (pH = 7.4) 2.7002249  Log P 2.7002249 
Molar Refractivity 49.9034 cm3 Polarizability 20.50707 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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