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950603-22-2 molecular structure
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methyl(thian-4-ylmethyl)amine

ChemBase ID: 77755
Molecular Formular: C7H15NS
Molecular Mass: 145.2657
Monoisotopic Mass: 145.09252049
SMILES and InChIs

SMILES:
S1CCC(CC1)CNC
Canonical SMILES:
CNCC1CCSCC1
InChI:
InChI=1S/C7H15NS/c1-8-6-7-2-4-9-5-3-7/h7-8H,2-6H2,1H3
InChIKey:
FPKJBESBCAZWPI-UHFFFAOYSA-N

Cite this record

CBID:77755 http://www.chembase.cn/molecule-77755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl(thian-4-ylmethyl)amine
IUPAC Traditional name
methyl(thian-4-ylmethyl)amine
Synonyms
N-Methyl(tetrahydro-2H-thiopyran-4-yl)methylamine
4-[(Methylamino)methyl]tetrahydro-2H-thiopyran 97%
N-methyl(tetrahydrothiopyran-4-yl)methylamine
CAS Number
950603-22-2
MDL Number
MFCD09879924
PubChem SID
162042624
PubChem CID
24229643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1164868  LogD (pH = 7.4) -1.832173 
Log P 1.1203825  Molar Refractivity 43.9645 cm3
Polarizability 17.494057 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
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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