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3334-05-2 molecular structure
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thiolan-3-ol

ChemBase ID: 269191
Molecular Formular: C4H8OS
Molecular Mass: 104.17072
Monoisotopic Mass: 104.02958588
SMILES and InChIs

SMILES:
S1CCC(O)C1
Canonical SMILES:
OC1CSCC1
InChI:
InChI=1S/C4H8OS/c5-4-1-2-6-3-4/h4-5H,1-3H2
InChIKey:
BJYXNFYVCZIXQC-UHFFFAOYSA-N

Cite this record

CBID:269191 http://www.chembase.cn/molecule-269191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thiolan-3-ol
IUPAC Traditional name
thiolan-3-ol
Synonyms
thiolan-3-ol
tetrahydro-3-thiopheneol
CAS Number
3334-05-2
MDL Number
MFCD00121060
PubChem SID
164325101
PubChem CID
315652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 315652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.873807  H Acceptors
H Donor LogD (pH = 5.5) 0.11821596 
LogD (pH = 7.4) 0.118215956  Log P 0.11821596 
Molar Refractivity 28.003 cm3 Polarizability 11.05488 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.103 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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