Home > Compound List > Compound details
88579-23-1 molecular structure
click picture or here to close

1-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethan-1-one

ChemBase ID: 291245
Molecular Formular: C13H16OS
Molecular Mass: 220.33054
Monoisotopic Mass: 220.09218613
SMILES and InChIs

SMILES:
CC(=O)c1cc2C(C)(C)CCSc2cc1
Canonical SMILES:
CC(=O)c1ccc2c(c1)C(C)(C)CCS2
InChI:
InChI=1S/C13H16OS/c1-9(14)10-4-5-12-11(8-10)13(2,3)6-7-15-12/h4-5,8H,6-7H2,1-3H3
InChIKey:
DHIVJYNSSSHXRG-UHFFFAOYSA-N

Cite this record

CBID:291245 http://www.chembase.cn/molecule-291245.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethan-1-one
IUPAC Traditional name
1-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)ethanone
Synonyms
1-(4,4-Dimethylthiochroman-6-yl)ethanone
CAS Number
88579-23-1
MDL Number
MFCD09833012
PubChem SID
180676776
PubChem CID
11708355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230967 Please log in.
Data Source Data ID
PubChem 11708355 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.104471  H Acceptors
H Donor LogD (pH = 5.5) 3.1268559 
LogD (pH = 7.4) 3.1268559  Log P 3.1268559 
Molar Refractivity 66.2032 cm3 Polarizability 25.516796 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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