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104317-54-6 molecular structure
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3-hydroxybenzene-1-carbothioamide

ChemBase ID: 256130
Molecular Formular: C7H7NOS
Molecular Mass: 153.20158
Monoisotopic Mass: 153.02483485
SMILES and InChIs

SMILES:
C(=S)(c1cc(O)ccc1)N
Canonical SMILES:
Oc1cccc(c1)C(=S)N
InChI:
InChI=1S/C7H7NOS/c8-7(10)5-2-1-3-6(9)4-5/h1-4,9H,(H2,8,10)
InChIKey:
IDIHGRWUQGTNKS-UHFFFAOYSA-N

Cite this record

CBID:256130 http://www.chembase.cn/molecule-256130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxybenzene-1-carbothioamide
IUPAC Traditional name
3-hydroxybenzenecarbothioamide
Synonyms
3-hydroxybenzene-1-carbothioamide
3-Hydroxythiobenzamide
3-羟基硫代苯甲酰胺
CAS Number
104317-54-6
MDL Number
MFCD04973331
PubChem SID
164312040
PubChem CID
2759343

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2759343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.145715  H Acceptors
H Donor LogD (pH = 5.5) 1.410093 
LogD (pH = 7.4) 1.4025191  Log P 1.4101903 
Molar Refractivity 45.1082 cm3 Polarizability 17.138653 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152 - 154°C expand Show data source
Hydrophobicity(logP)
0.997 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
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 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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