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62604-08-4 molecular structure
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4-methylsulfanylcarbothioylmorpholine

ChemBase ID: 44794
Molecular Formular: C6H11NOS2
Molecular Mass: 177.28764
Monoisotopic Mass: 177.02820598
SMILES and InChIs

SMILES:
C(=S)(N1CCOCC1)SC
Canonical SMILES:
CSC(=S)N1CCOCC1
InChI:
InChI=1S/C6H11NOS2/c1-10-6(9)7-2-4-8-5-3-7/h2-5H2,1H3
InChIKey:
VJOUSDFNBHXWJA-UHFFFAOYSA-N

Cite this record

CBID:44794 http://www.chembase.cn/molecule-44794.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylsulfanylcarbothioylmorpholine
IUPAC Traditional name
4-methylsulfanylcarbothioylmorpholine
Synonyms
Methyl 4-morpholinecarbodithioate
Methyl morpholine-4-carbodithioate
CAS Number
62604-08-4
MDL Number
MFCD00277256
PubChem SID
162049557
PubChem CID
5043631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5043631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4623536  LogD (pH = 7.4) 1.4623536 
Log P 1.4623536  Molar Refractivity 49.244 cm3
Polarizability 19.406916 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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