Chem Isopropyl Beta D Thiogalactopyranoside Gmfine

Compound 20
  CheckMol                        TMF02:r0:m0
MF=C9H18O5S MW=238.30
 15 15  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -0.7329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.7329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    0.0355   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -2.2224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -2.2224   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -0.6975   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -2.9672   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -2.9554   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -2.1870   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    0.0709   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -4.4449   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -2.9199   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5609   -0.6620   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  1  0  0
  2  5  1  0  1  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  1  0  0
  5  9  1  0  0  0  0
  5 10  1  0  1  0  0
  8 11  1  0  1  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 11  1  0  1  0  0
M  END

Isopropyl-beta-D-thiogalactopyranoside

₹ 0.00 0.00

Chemical Name - Isopropyl-beta-D-thiogalactopyranoside
Mol Weight - 238.303
Smiles - CC(C)SC(C(C1O)O)OC(CO)C1O

Property Name	Property Value
Mol Name	Isopropyl-beta-D-thiogalactopyranoside
Molweight	238.303
Monoisotopic Mass	238.087495
Clogp	-0.3702
Clogs	-0.876
H Acceptors	5
H Donors	4
Total Surface Area	166.17
Relative Psa	0.48077
Polar Surface Area	115.45
Druglikeness	-1.5734
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.53333
Molecular Flexibility	0.58931
Molecular Complexity	0.7268
Fragments	1
Non H Atoms	15
Non Ch Atoms	6
Electronegative Atoms	6
Stereo Centers	5
Rotatable Bonds	3
Rings Closures	1
Small Rings	1
Sp3 Atoms	15
Symmetric Atoms	1
Smiles	CC(C)SC(C(C1O)O)OC(CO)C1O
InChIKey	InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3
InChI	BPHPUYQFMNQIOC-UHFFFAOYSA-N

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Isopropyl-beta-D-thiogalactopyranoside