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33577-16-1 molecular structure
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(R)-methanesulfinyl(methylsulfanyl)methane

ChemBase ID: 2057
Molecular Formular: C3H8OS2
Molecular Mass: 124.22502
Monoisotopic Mass: 124.00165688
SMILES and InChIs

SMILES:
CSC[S@](=O)C
Canonical SMILES:
CSC[S@](=O)C
InChI:
InChI=1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3/t6-/m1/s1
InChIKey:
OTKFCIVOVKCFHR-ZCFIWIBFSA-N

Cite this record

CBID:2057 http://www.chembase.cn/molecule-2057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(R)-methanesulfinyl(methylsulfanyl)methane
IUPAC Traditional name
(R)-methanesulfinyl(methylsulfanyl)methane
Synonyms
Methyl Methylsulfinylmethyl Sulfide
CAS Number
33577-16-1
PubChem SID
160965511
46507571
PubChem CID
11892832

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) -0.55826473  LogD (pH = 7.4) -0.55826473 
Log P -0.55826473  Molar Refractivity 32.7642 cm3
Polarizability 12.941599 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P -0.75  LOG S -0.42 
Solubility (Water) 4.69e+01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02311 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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