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438211-60-0 molecular structure
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6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

ChemBase ID: 27286
Molecular Formular: C10H14N2OS
Molecular Mass: 210.29596
Monoisotopic Mass: 210.08268408
SMILES and InChIs

SMILES:
c1(c2c(sc1)CC(CC2)C)C(=O)NN
Canonical SMILES:
NNC(=O)c1csc2c1CCC(C2)C
InChI:
InChI=1S/C10H14N2OS/c1-6-2-3-7-8(10(13)12-11)5-14-9(7)4-6/h5-6H,2-4,11H2,1H3,(H,12,13)
InChIKey:
NDSFGXQXVKIDJL-UHFFFAOYSA-N

Cite this record

CBID:27286 http://www.chembase.cn/molecule-27286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
IUPAC Traditional name
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
Synonyms
6-Methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CAS Number
438211-60-0
MDL Number
MFCD03419860
PubChem SID
160990593
PubChem CID
3476290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3476290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.699652  H Acceptors
H Donor LogD (pH = 5.5) 2.1788156 
LogD (pH = 7.4) 2.1795557  Log P 2.1795652 
Molar Refractivity 58.6952 cm3 Polarizability 21.587275 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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