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57529-05-2 molecular structure
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4-(1,3-dithian-2-yl)phenol

ChemBase ID: 77239
Molecular Formular: C10H12OS2
Molecular Mass: 212.33168
Monoisotopic Mass: 212.032957
SMILES and InChIs

SMILES:
S1C(c2ccc(cc2)O)SCCC1
Canonical SMILES:
Oc1ccc(cc1)C1SCCCS1
InChI:
InChI=1S/C10H12OS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10-11H,1,6-7H2
InChIKey:
GNRKGNLBYVFKKD-UHFFFAOYSA-N

Cite this record

CBID:77239 http://www.chembase.cn/molecule-77239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,3-dithian-2-yl)phenol
IUPAC Traditional name
4-(1,3-dithian-2-yl)phenol
Synonyms
2-(4-Hydroxyphenyl)-1,3-dithiane
4-(1,3-Dithian-2-yl)phenol
CAS Number
57529-05-2
MDL Number
MFCD01707439
PubChem SID
162042112
PubChem CID
4020978

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4020978 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.479827  H Acceptors
H Donor LogD (pH = 5.5) 3.1076589 
LogD (pH = 7.4) 3.1041262  Log P 3.107704 
Molar Refractivity 60.4797 cm3 Polarizability 23.700327 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154 - 156°C expand Show data source
Hydrophobicity(logP)
2.147 expand Show data source
Storage Warning
Irritant 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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