Chem Ethyl 4 Chloro 2 Methylthio 5 Pyrimidinecarboxylate Ncc

Compound 114
  CheckMol                        TMF02:r0:m0
MF=C8H9ClN2O2S MW=232.68
 14 14  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.7566   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5772    0.0236   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.2768    2.2698   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8658    0.7803   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0355    3.0264   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    3.0264   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1544    0.0473   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    2.2935   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0473    4.5396   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    2.2935   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430    0.8039   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    3.0501   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    2.3171   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6  1  0  0  0  0
  4  7 02  0  1  0  0
  5  8  1  0  0  0  0
  5  9 02  0  1  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7  9 01  0  1  0  0
M  END

Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylat

₹ 0.00 0.00

Chemical Name - Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate
Mol Weight - 232.69
Smiles - CCOC(c(c(Cl)n1)cnc1SC)=O
InChI - SNNHLSHDDGJVDM-UHFFFAOYSA-N
InChIKey - InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3

Property Name	Property Value
Mol Name	Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate
Molweight	232.69
Monoisotopic Mass	232.007325
Clogp	1.8384
Clogs	-2.169
H Acceptors	4
Total Surface Area	169.72
Relative Psa	0.36808
Polar Surface Area	77.38
Druglikeness	-4.6619
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.71429
Molecular Flexibility	0.44689
Molecular Complexity	0.67019
Fragments	1
Non H Atoms	14
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	4
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	5
Aromatic Nitrogens	2
Smiles	CCOC(c(c(Cl)n1)cnc1SC)=O
InChIKey	InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3
InChI	SNNHLSHDDGJVDM-UHFFFAOYSA-N

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Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylat