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50675-19-9 molecular structure
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thiane-4-carbaldehyde

ChemBase ID: 77505
Molecular Formular: C6H10OS
Molecular Mass: 130.208
Monoisotopic Mass: 130.04523594
SMILES and InChIs

SMILES:
S1CCC(CC1)C=O
Canonical SMILES:
O=CC1CCSCC1
InChI:
InChI=1S/C6H10OS/c7-5-6-1-3-8-4-2-6/h5-6H,1-4H2
InChIKey:
BQIZZLLLLJVFQT-UHFFFAOYSA-N

Cite this record

CBID:77505 http://www.chembase.cn/molecule-77505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thiane-4-carbaldehyde
IUPAC Traditional name
thiane-4-carbaldehyde
Synonyms
4-Formyltetrahydro-2H-thiopyran
Tetrahydro-2H-thiopyran-4-carboxaldehyde 97%
tetrahydrothiopyran-4-carbaldehyde
CAS Number
50675-19-9
MDL Number
MFCD03425266
PubChem SID
162042377
PubChem CID
20143720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20143720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.375643  H Acceptors
H Donor LogD (pH = 5.5) 0.930518 
LogD (pH = 7.4) 0.930518  Log P 0.930518 
Molar Refractivity 36.4466 cm3 Polarizability 14.186008 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic/Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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