Home > Compound List > Compound details
682-80-4 molecular structure
click picture or here to close

methyl 2-(methylsulfanyl)ethyl methoxy(sulfanylidene)phosphonite

ChemBase ID: 126896
Molecular Formular: C5H13O3PS2
Molecular Mass: 216.258681
Monoisotopic Mass: 216.00437291
SMILES and InChIs

SMILES:
S=P(OC)(OCCSC)OC
Canonical SMILES:
CSCCOP(=S)(OC)OC
InChI:
InChI=1S/C5H13O3PS2/c1-6-9(10,7-2)8-4-5-11-3/h4-5H2,1-3H3
InChIKey:
IATBEFPCSHFQJS-UHFFFAOYSA-N

Cite this record

CBID:126896 http://www.chembase.cn/molecule-126896.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(methylsulfanyl)ethyl methoxy(sulfanylidene)phosphonite
IUPAC Traditional name
methyl 2-(methylsulfanyl)ethyl methoxy(sulfanylidene)phosphonite
Synonyms
Demephion
CAS Number
682-80-4
PubChem SID
162221222
PubChem CID
115123
Chemspider ID
103017
Wikipedia Title
Demephion

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.796017  LogD (pH = 7.4) 1.796017 
Log P 1.796017  Molar Refractivity 53.2156 cm3
Polarizability 21.796051 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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