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23832-18-0 molecular structure
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(1S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol

ChemBase ID: 150126
Molecular Formular: C10H18S
Molecular Mass: 170.31492
Monoisotopic Mass: 170.11292158
SMILES and InChIs

SMILES:
CC1([C@@H]2CCC([C@H]1C2)(C)S)C
Canonical SMILES:
CC1(S)CC[C@@H]2C[C@H]1C2(C)C
InChI:
InChI=1S/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10?/m1/s1
InChIKey:
ZPUCQOXKFCVYGL-HHCGNCNQSA-N

Cite this record

CBID:150126 http://www.chembase.cn/molecule-150126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol
IUPAC Traditional name
(1S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol
Synonyms
Pinanyl mercaptan
2-,3-,10-Mercaptopinane, mixture of isomers
蒎烷硫醇
2-,3-,10-巯基蒎烷
CAS Number
23832-18-0
EC Number
245-900-6
MDL Number
MFCD00213571
PubChem SID
24901743
162244288
PubChem CID
71311443
FEMA ID
3503
Council of Europe Number
2332
Flavis Number
12.141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W350303 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.929185  H Acceptors
H Donor LogD (pH = 5.5) 2.9358323 
LogD (pH = 7.4) 2.9346573  Log P 2.9358473 
Molar Refractivity 51.6814 cm3 Polarizability 20.76887 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
142 °C/20 mmHg(lit.) expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
Density
0.98 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5(lit.) expand Show data source
Organoleptic
grapefruit; citrus; sulfurous expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Allergens
no known allergens, no known allergens expand Show data source
Purity
95% expand Show data source
Grade
Kosher expand Show data source
Empirical Formula (Hill Notation)
C10H18S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W350303 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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