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1119451-34-1 molecular structure
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1-(4-chloro-1,2,5-thiadiazol-3-yl)azepane

ChemBase ID: 35403
Molecular Formular: C8H12ClN3S
Molecular Mass: 217.71898
Monoisotopic Mass: 217.04404608
SMILES and InChIs

SMILES:
c1(c(nsn1)Cl)N1CCCCCC1
Canonical SMILES:
Clc1nsnc1N1CCCCCC1
InChI:
InChI=1S/C8H12ClN3S/c9-7-8(11-13-10-7)12-5-3-1-2-4-6-12/h1-6H2
InChIKey:
NCWGMSUYBQOJMV-UHFFFAOYSA-N

Cite this record

CBID:35403 http://www.chembase.cn/molecule-35403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chloro-1,2,5-thiadiazol-3-yl)azepane
IUPAC Traditional name
1-(4-chloro-1,2,5-thiadiazol-3-yl)azepane
Synonyms
1-(4-Chloro-1,2,5-thiadiazol-3-yl)azepane
CAS Number
1119451-34-1
MDL Number
MFCD12027294
PubChem SID
160998710
PubChem CID
25219682

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219682 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.177354  LogD (pH = 7.4) 3.1773555 
Log P 3.1773555  Molar Refractivity 58.1854 cm3
Polarizability 20.754698 Å3 Polar Surface Area 29.02 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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