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306936-08-3 molecular structure
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2,3-dihydro-1-benzofuran-5-carbothioamide

ChemBase ID: 74005
Molecular Formular: C9H9NOS
Molecular Mass: 179.23886
Monoisotopic Mass: 179.04048491
SMILES and InChIs

SMILES:
O1CCc2c1ccc(c2)C(=S)N
Canonical SMILES:
NC(=S)c1ccc2c(c1)CCO2
InChI:
InChI=1S/C9H9NOS/c10-9(12)7-1-2-8-6(5-7)3-4-11-8/h1-2,5H,3-4H2,(H2,10,12)
InChIKey:
SOAROQIQNPHLJX-UHFFFAOYSA-N

Cite this record

CBID:74005 http://www.chembase.cn/molecule-74005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1-benzofuran-5-carbothioamide
IUPAC Traditional name
2,3-dihydro-1-benzofuran-5-carbothioamide
Synonyms
2,3-dihydro-1-benzofuran-5-carbothioamide
2,3-Dihydrobenzo[b]furan-5-carbothioic acid amide
2,3-Dihydro-1-benzofuran-5-thiocarboxamide
2,3-Dihydrobenzo[b]furan-5-thiocarboxamide
2,3-dihydrobenzo[b]furan-5-carbothioamide
CAS Number
306936-08-3
MDL Number
MFCD00728868
PubChem SID
162038924
PubChem CID
2736118

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736118 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.736581  H Acceptors
H Donor LogD (pH = 5.5) 1.595973 
LogD (pH = 7.4) 1.5959747  Log P 1.5959729 
Molar Refractivity 52.9001 cm3 Polarizability 20.08548 Å3
Polar Surface Area 35.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144 - 146°C expand Show data source
145-155°C expand Show data source
Hydrophobicity(logP)
1.756 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
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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