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135840-47-0 molecular structure
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4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

ChemBase ID: 27106
Molecular Formular: C9H12N2OS
Molecular Mass: 196.26938
Monoisotopic Mass: 196.06703401
SMILES and InChIs

SMILES:
c1(c2c(sc1)CCCC2)C(=O)NN
Canonical SMILES:
NNC(=O)c1csc2c1CCCC2
InChI:
InChI=1S/C9H12N2OS/c10-11-9(12)7-5-13-8-4-2-1-3-6(7)8/h5H,1-4,10H2,(H,11,12)
InChIKey:
SHYMUMWHHNFTDH-UHFFFAOYSA-N

Cite this record

CBID:27106 http://www.chembase.cn/molecule-27106.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
IUPAC Traditional name
4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
Synonyms
4,5,6,7-Tetrahydro-1-benzothiophene-3-carbohydrazide
CAS Number
135840-47-0
MDL Number
MFCD01536244
PubChem SID
160990413
PubChem CID
766764

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 766764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.706333  H Acceptors
H Donor LogD (pH = 5.5) 1.8917961 
LogD (pH = 7.4) 1.8925365  Log P 1.8925459 
Molar Refractivity 54.1466 cm3 Polarizability 19.75506 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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