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906352-94-1 molecular structure
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[4-(thiophen-2-yl)oxan-4-yl]methanol

ChemBase ID: 77513
Molecular Formular: C10H14O2S
Molecular Mass: 198.28196
Monoisotopic Mass: 198.07145069
SMILES and InChIs

SMILES:
O1CCC(c2cccs2)(CC1)CO
Canonical SMILES:
OCC1(CCOCC1)c1cccs1
InChI:
InChI=1S/C10H14O2S/c11-8-10(3-5-12-6-4-10)9-2-1-7-13-9/h1-2,7,11H,3-6,8H2
InChIKey:
JHVRUEHWCGLJPP-UHFFFAOYSA-N

Cite this record

CBID:77513 http://www.chembase.cn/molecule-77513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(thiophen-2-yl)oxan-4-yl]methanol
IUPAC Traditional name
[4-(thiophen-2-yl)oxan-4-yl]methanol
Synonyms
(4-thien-2-yltetrahydropyran-4-yl)methanol
(4-Thien-2-yltetrahydropyran-4-yl)methanol
4-(Hydroxymethyl)-4-(thien-2-yl)tetrahydro-2H-pyran
CAS Number
906352-94-1
MDL Number
MFCD09879932
PubChem SID
162042385
PubChem CID
24229668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.847104  H Acceptors
H Donor LogD (pH = 5.5) 1.327896 
LogD (pH = 7.4) 1.327896  Log P 1.327896 
Molar Refractivity 52.9378 cm3 Polarizability 20.547794 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-80°C expand Show data source
Storage Warning
Harmful 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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