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15857-70-2 molecular structure
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3,4-dihydro-2H-1-benzothiopyran-4-amine hydrochloride

ChemBase ID: 246608
Molecular Formular: C9H12ClNS
Molecular Mass: 201.71628
Monoisotopic Mass: 201.03789807
SMILES and InChIs

SMILES:
c12c(SCCC1N)cccc2.Cl
Canonical SMILES:
NC1CCSc2c1cccc2.Cl
InChI:
InChI=1S/C9H11NS.ClH/c10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,8H,5-6,10H2;1H
InChIKey:
TXPWNJPROMVYBG-UHFFFAOYSA-N

Cite this record

CBID:246608 http://www.chembase.cn/molecule-246608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-2H-1-benzothiopyran-4-amine hydrochloride
IUPAC Traditional name
3,4-dihydro-2H-1-benzothiopyran-4-amine hydrochloride
Synonyms
3,4-dihydro-2H-thiochromen-4-ylamine hydrochloride
CAS Number
15857-70-2
MDL Number
MFCD00035263
PubChem SID
164302518
PubChem CID
85920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12532 external link Add to cart Please log in.
Data Source Data ID
PubChem 85920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4217979  LogD (pH = 7.4) -0.52981573 
Log P 1.5716553  Molar Refractivity 49.9061 cm3
Polarizability 19.718767 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
231 - 233°C expand Show data source
Hydrophobicity(logP)
1.598 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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