Home > Compound List > Compound details
233763-40-1 molecular structure
click picture or here to close

thian-4-amine hydrochloride

ChemBase ID: 64900
Molecular Formular: C5H12ClNS
Molecular Mass: 153.67348
Monoisotopic Mass: 153.03789807
SMILES and InChIs

SMILES:
C1SCCC(C1)N.Cl
Canonical SMILES:
NC1CCSCC1.Cl
InChI:
InChI=1S/C5H11NS.ClH/c6-5-1-3-7-4-2-5;/h5H,1-4,6H2;1H
InChIKey:
CAUGAHCEDPFMJU-UHFFFAOYSA-N

Cite this record

CBID:64900 http://www.chembase.cn/molecule-64900.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thian-4-amine hydrochloride
IUPAC Traditional name
thian-4-amine hydrochloride
Synonyms
Tetrahydro-2H-thiopyran-4-amine hydrochloride
thian-4-amine hydrochloride
CAS Number
233763-40-1
MDL Number
MFCD09701226
PubChem SID
162030639
PubChem CID
18331311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18331311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8001432  LogD (pH = 7.4) -2.4916692 
Log P 0.22720137  Molar Refractivity 34.3719 cm3
Polarizability 13.803318 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
268 - 270°C expand Show data source
Hydrophobicity(logP)
0.018 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle