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MFCD09040649 molecular structure
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10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane

ChemBase ID: 280075
Molecular Formular: C8H14N2S
Molecular Mass: 170.27516
Monoisotopic Mass: 170.08776946
SMILES and InChIs

SMILES:
N12C3C(CC1CSC2)CNC3
Canonical SMILES:
N1CC2C(C1)N1C(C2)CSC1
InChI:
InChI=1S/C8H14N2S/c1-6-2-9-3-8(6)10-5-11-4-7(1)10/h6-9H,1-5H2
InChIKey:
LZQVTYMQVONVJG-UHFFFAOYSA-N

Cite this record

CBID:280075 http://www.chembase.cn/molecule-280075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane
IUPAC Traditional name
10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane
Synonyms
octahydropyrrolo[3',4':4,5]pyrrolo[1,2-c][1,3]thiazole
MDL Number
MFCD09040649
PubChem SID
180665606
PubChem CID
16228711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87140 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.2543967  LogD (pH = 7.4) -2.92746 
Log P 0.10572698  Molar Refractivity 47.9349 cm3
Polarizability 19.399435 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.589 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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