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1185320-29-9 molecular structure
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2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethan-1-amine

ChemBase ID: 308710
Molecular Formular: C7H12N2S2
Molecular Mass: 188.31358
Monoisotopic Mass: 188.04419039
SMILES and InChIs

SMILES:
n1c(scc1CCN)CSC
Canonical SMILES:
CSCc1scc(n1)CCN
InChI:
InChI=1S/C7H12N2S2/c1-10-5-7-9-6(2-3-8)4-11-7/h4H,2-3,5,8H2,1H3
InChIKey:
ZWYSUROLPSKBEZ-UHFFFAOYSA-N

Cite this record

CBID:308710 http://www.chembase.cn/molecule-308710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethan-1-amine
IUPAC Traditional name
2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethanamine
Synonyms
(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)amine
CAS Number
1185320-29-9
MDL Number
MFCD12827483

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1762288  LogD (pH = 7.4) -1.2468073 
Log P 0.812931  Molar Refractivity 50.8379 cm3
Polarizability 19.975601 Å3 Polar Surface Area 38.91 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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