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220640-14-2 molecular structure
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N-methylthian-4-amine

ChemBase ID: 309050
Molecular Formular: C6H13NS
Molecular Mass: 131.23912
Monoisotopic Mass: 131.07687042
SMILES and InChIs

SMILES:
S1CCC(NC)CC1
Canonical SMILES:
CNC1CCSCC1
InChI:
InChI=1S/C6H13NS/c1-7-6-2-4-8-5-3-6/h6-7H,2-5H2,1H3
InChIKey:
ZPKZOGQAVBTWOZ-UHFFFAOYSA-N

Cite this record

CBID:309050 http://www.chembase.cn/molecule-309050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methylthian-4-amine
IUPAC Traditional name
N-methylthian-4-amine
Synonyms
N-methyltetrahydro-2H-thiopyran-4-amine
CAS Number
220640-14-2
MDL Number
MFCD12187236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 4036158 external link Add to cart
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) -2.5727122  LogD (pH = 7.4) -2.1413143 
Log P 0.65978175  Molar Refractivity 39.1465 cm3
Polarizability 15.6485195 Å3 Polar Surface Area 12.03 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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