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852180-40-6 molecular structure
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2-(4-isocyanatophenyl)thiophene

ChemBase ID: 101096
Molecular Formular: C11H7NOS
Molecular Mass: 201.24438
Monoisotopic Mass: 201.02483485
SMILES and InChIs

SMILES:
c1(sccc1)c1ccc(N=C=O)cc1
Canonical SMILES:
O=C=Nc1ccc(cc1)c1cccs1
InChI:
InChI=1S/C11H7NOS/c13-8-12-10-5-3-9(4-6-10)11-2-1-7-14-11/h1-7H
InChIKey:
VAIMUKOMXZUAKB-UHFFFAOYSA-N

Cite this record

CBID:101096 http://www.chembase.cn/molecule-101096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-isocyanatophenyl)thiophene
IUPAC Traditional name
2-(4-isocyanatophenyl)thiophene
Synonyms
2-(4-isocyanatophenyl)thiophene
CAS Number
852180-40-6
MDL Number
MFCD07368501
PubChem SID
162089142
PubChem CID
4961260

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 4961260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.307175  LogD (pH = 7.4) 3.307175 
Log P 3.307175  Molar Refractivity 57.1561 cm3
Polarizability 22.238144 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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