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153275-57-1 molecular structure
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2-chloro-1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethan-1-one

ChemBase ID: 12440
Molecular Formular: C10H9ClOS2
Molecular Mass: 244.76086
Monoisotopic Mass: 243.97833459
SMILES and InChIs

SMILES:
S1CCSc2c1ccc(c2)C(=O)CCl
Canonical SMILES:
ClCC(=O)c1ccc2c(c1)SCCS2
InChI:
InChI=1S/C10H9ClOS2/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5H,3-4,6H2
InChIKey:
VBXUCKQKYMNERX-UHFFFAOYSA-N

Cite this record

CBID:12440 http://www.chembase.cn/molecule-12440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone
Synonyms
6-Chloroacetyl-benzo-1,4-dithian
CAS Number
153275-57-1
MDL Number
MFCD04038857
PubChem SID
160975747
PubChem CID
3842172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
009831 external link Add to cart Please log in.
Data Source Data ID
PubChem 3842172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.293247  H Acceptors
H Donor LogD (pH = 5.5) 2.6337757 
LogD (pH = 7.4) 2.6337757  Log P 2.6337757 
Molar Refractivity 65.1692 cm3 Polarizability 24.935894 Å3
Polar Surface Area 17.07 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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