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78160-12-0 molecular structure
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2-amino-7-methyl-9H-thioxanthen-9-one

ChemBase ID: 39787
Molecular Formular: C14H11NOS
Molecular Mass: 241.30824
Monoisotopic Mass: 241.05613498
SMILES and InChIs

SMILES:
c1(=O)c2c(sc3c1cc(N)cc3)ccc(c2)C
Canonical SMILES:
Cc1ccc2c(c1)c(=O)c1c(s2)ccc(c1)N
InChI:
InChI=1S/C14H11NOS/c1-8-2-4-12-10(6-8)14(16)11-7-9(15)3-5-13(11)17-12/h2-7H,15H2,1H3
InChIKey:
VVQULFWWOHEBQC-UHFFFAOYSA-N

Cite this record

CBID:39787 http://www.chembase.cn/molecule-39787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-7-methyl-9H-thioxanthen-9-one
IUPAC Traditional name
2-amino-7-methylthioxanthen-9-one
Synonyms
2-Amino-7-methyl-9H-thioxanthen-9-one
CAS Number
78160-12-0
MDL Number
MFCD04117780
PubChem SID
161003094
PubChem CID
337138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 337138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 3.3314416  LogD (pH = 7.4) 3.3325834 
Log P 3.332598  Molar Refractivity 73.0012 cm3
Polarizability 27.199772 Å3 Polar Surface Area 43.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179 - 183 °C expand Show data source
179-183°C expand Show data source
Storage Warning
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
>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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