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239-35-0 molecular structure
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17-thiatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

ChemBase ID: 149112
Molecular Formular: C16H10S
Molecular Mass: 234.3156
Monoisotopic Mass: 234.05032132
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccc1c2sc2c1cccc2
Canonical SMILES:
c1ccc2c(c1)c1sc3c(c1cc2)cccc3
InChI:
InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H
InChIKey:
YEUHHUCOSQOCIX-UHFFFAOYSA-N

Cite this record

CBID:149112 http://www.chembase.cn/molecule-149112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
17-thiatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
IUPAC Traditional name
17-thiatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
Synonyms
Benzo[b]naphtho[2,1-d]thiophene
1,2-Benzodiphenylene sulfide
苯并[b]萘并[2,1-d]噻吩
地托咪定
CAS Number
239-35-0
EC Number
205-948-0
MDL Number
MFCD00010043
PubChem SID
24855289
162243280
PubChem CID
9198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
255122 external link Add to cart Please log in.
Data Source Data ID
PubChem 9198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.93433  LogD (pH = 7.4) 4.93433 
Log P 4.93433  Molar Refractivity 72.0826 cm3
Polarizability 31.902044 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188-190 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C16H10S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 255122 external link
General description
Rare constituent of coal tar.
Packaging
25 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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