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956576-52-6 molecular structure
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6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

ChemBase ID: 27381
Molecular Formular: C10H14N2OS
Molecular Mass: 210.29596
Monoisotopic Mass: 210.08268408
SMILES and InChIs

SMILES:
c1(sc2c(c1)CCC(C2)C)C(=O)NN
Canonical SMILES:
NNC(=O)c1cc2c(s1)CC(CC2)C
InChI:
InChI=1S/C10H14N2OS/c1-6-2-3-7-5-9(10(13)12-11)14-8(7)4-6/h5-6H,2-4,11H2,1H3,(H,12,13)
InChIKey:
XVDAMHAXHYXHHW-UHFFFAOYSA-N

Cite this record

CBID:27381 http://www.chembase.cn/molecule-27381.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-2-carbohydrazide
IUPAC Traditional name
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
Synonyms
6-Methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CAS Number
956576-52-6
MDL Number
MFCD09971925
PubChem SID
160990688
PubChem CID
3852813

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3852813 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.074549  H Acceptors
H Donor LogD (pH = 5.5) 2.3113563 
LogD (pH = 7.4) 2.3119962  Log P 2.3120046 
Molar Refractivity 58.4793 cm3 Polarizability 21.592747 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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