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10442-03-2 molecular structure
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4-(prop-2-yn-1-yl)-1λ6,4-thiomorpholine-1,1-dione

ChemBase ID: 81389
Molecular Formular: C7H11NO2S
Molecular Mass: 173.23274
Monoisotopic Mass: 173.0510496
SMILES and InChIs

SMILES:
S1(=O)(=O)CCN(CC1)CC#C
Canonical SMILES:
C#CCN1CCS(=O)(=O)CC1
InChI:
InChI=1S/C7H11NO2S/c1-2-3-8-4-6-11(9,10)7-5-8/h1H,3-7H2
InChIKey:
CZBZIZOYSYHBNM-UHFFFAOYSA-N

Cite this record

CBID:81389 http://www.chembase.cn/molecule-81389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(prop-2-yn-1-yl)-1λ6,4-thiomorpholine-1,1-dione
4-(prop-2-yn-1-yl)-1$l^{6},4-thiomorpholine-1,1-dione
IUPAC Traditional name
4-(prop-2-yn-1-yl)-1λ6,4-thiomorpholine-1,1-dione
4-(prop-2-yn-1-yl)-1$l^{6},4-thiomorpholine-1,1-dione
Synonyms
4-(Prop-2-ynyl)thiomorpholine 1,1-dioxide
4-(Prop-2-yn-1-yl)thiomorpholine 1,1-dioxide
CAS Number
10442-03-2
MDL Number
MFCD00085157
PubChem SID
162068508
PubChem CID
2777265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.92183715  LogD (pH = 7.4) -0.9213963 
Log P -0.9213907  Molar Refractivity 43.1701 cm3
Polarizability 17.525475 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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