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114896-32-1 molecular structure
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16-sulfanylhexadecan-1-ol

ChemBase ID: 10784
Molecular Formular: C16H34OS
Molecular Mass: 274.50556
Monoisotopic Mass: 274.23303671
SMILES and InChIs

SMILES:
C(CCCCCCCCCCCCCCCS)O
Canonical SMILES:
OCCCCCCCCCCCCCCCCS
InChI:
InChI=1S/C16H34OS/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
InChIKey:
GRUQGBJWKWOITP-UHFFFAOYSA-N

Cite this record

CBID:10784 http://www.chembase.cn/molecule-10784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
16-sulfanylhexadecan-1-ol
IUPAC Traditional name
16-sulfanylhexadecan-1-ol
Synonyms
16-Mercapto-1-hexadecanol
CAS Number
114896-32-1
MDL Number
MFCD03701687
PubChem SID
160974091
PubChem CID
3763246

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
007695 external link Add to cart Please log in.
Data Source Data ID
PubChem 3763246 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.200824  H Acceptors
H Donor LogD (pH = 5.5) 5.9548287 
LogD (pH = 7.4) 5.9542  Log P 5.954837 
Molar Refractivity 85.3042 cm3 Polarizability 33.90415 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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