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42590-97-6 molecular structure
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2-methoxybenzene-1-carbothioamide

ChemBase ID: 114492
Molecular Formular: C8H9NOS
Molecular Mass: 167.22816
Monoisotopic Mass: 167.04048491
SMILES and InChIs

SMILES:
c1(C(=S)N)c(OC)cccc1
Canonical SMILES:
COc1ccccc1C(=S)N
InChI:
InChI=1S/C8H9NOS/c1-10-7-5-3-2-4-6(7)8(9)11/h2-5H,1H3,(H2,9,11)
InChIKey:
YNEHBLLUZJTDOL-UHFFFAOYSA-N

Cite this record

CBID:114492 http://www.chembase.cn/molecule-114492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxybenzene-1-carbothioamide
IUPAC Traditional name
2-methoxybenzenecarbothioamide
Synonyms
2-methoxybenzenecarbothioamide
2-Methoxythiobenzamide
2-METHOXYTHIOBENZAMIDE
2-甲氧基苯硫代甲酰胺
CAS Number
42590-97-6
MDL Number
MFCD04973324
PubChem SID
162099592
PubChem CID
2759731

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.7014475  H Acceptors
H Donor LogD (pH = 5.5) 1.5560846 
LogD (pH = 7.4) 1.5561038  Log P 1.5560844 
Molar Refractivity 49.5905 cm3 Polarizability 19.059698 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
109-113°C expand Show data source
113 - 115°C expand Show data source
Partition Coefficient
1.029 expand Show data source
Hydrophobicity(logP)
1.551 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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