
 2-Thiopheneheptanoic acid, 3-(phenylmethyl)-

 43 44  0  0  0  0  0  0  0  0999 V2000
    7.8026   -4.4805   -3.9812 C   0  0  0  0  0
    8.1753   -3.2947   -3.3526 C   0  0  0  0  0
    7.1987   -2.4287   -2.8562 C   0  0  0  0  0
    5.8363   -2.7437   -2.9693 C   0  0  0  0  0
    5.4769   -3.9367   -3.6169 C   0  0  0  0  0
    6.4537   -4.7996   -4.1175 C   0  0  0  0  0
    4.7806   -1.8103   -2.4247 C   0  0  0  0  0
    4.4075   -2.3128   -1.0537 C   0  0  0  0  0
    4.8726   -1.8227    0.1639 C   0  0  0  0  0
    4.1743   -2.6416    1.5027 S   0  0  0  0  0
    3.2373   -3.6404    0.4930 C   0  0  0  0  0
    3.4418   -3.3597   -0.8366 C   0  0  0  0  0
    5.8482   -0.7091    0.4339 C   0  0  0  0  0
    7.2587   -1.2339    0.7155 C   0  0  0  0  0
    8.2799   -0.0948    0.7107 C   0  0  0  0  0
    9.7116   -0.6246    0.7985 C   0  0  0  0  0
   10.7257    0.5189    0.7681 C   0  0  0  0  0
   12.1560   -0.0048    0.7545 C   0  0  0  0  0
   13.1297    1.1366    0.7102 C   0  0  0  0  0
   13.5302    1.7044   -0.2906 O   0  0  0  0  0
   13.5153    1.5404    1.9351 O   0  0  0  0  0
    8.5627   -5.1547   -4.3665 H   0  0  0  0  0
    9.2274   -3.0435   -3.2480 H   0  0  0  0  0
    7.5100   -1.5037   -2.3774 H   0  0  0  0  0
    4.4292   -4.2028   -3.7342 H   0  0  0  0  0
    6.1609   -5.7220   -4.6118 H   0  0  0  0  0
    3.9043   -1.8060   -3.0844 H   0  0  0  0  0
    5.1500   -0.7800   -2.3983 H   0  0  0  0  0
    2.5759   -4.3822    0.9184 H   0  0  0  0  0
    2.9253   -3.8859   -1.6301 H   0  0  0  0  0
    5.5048   -0.1029    1.2822 H   0  0  0  0  0
    5.8687   -0.0298   -0.4257 H   0  0  0  0  0
    7.5402   -1.9832   -0.0318 H   0  0  0  0  0
    7.2829   -1.7445    1.6864 H   0  0  0  0  0
    8.0788    0.5817    1.5502 H   0  0  0  0  0
    8.1720    0.4919   -0.2100 H   0  0  0  0  0
    9.9004   -1.3034   -0.0424 H   0  0  0  0  0
    9.8370   -1.2066    1.7194 H   0  0  0  0  0
   10.5756    1.1694    1.6390 H   0  0  0  0  0
   10.5568    1.1426   -0.1190 H   0  0  0  0  0
   12.3375   -0.6363   -0.1229 H   0  0  0  0  0
   12.3632   -0.6240    1.6345 H   0  0  0  0  0
   14.1184    2.2926    1.7593 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
2-Thiopheneheptanoic acid, 3-(phenylmethyl)-

>  <PubChem CID>
15666605

>  <Formula>
C18H22O2S

>  <Molecular Weight>
302.432000

>  <IUPAC Name>
7-(3-benzylthiophen-2-yl)heptanoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CC2=C(SC=C2)CCCCCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC2=C(SC=C2)CCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H22O2S/c19-18(20)11-7-2-1-6-10-17-16(12-13-21-17)14-15-8-4-3-5-9-15/h3-5,8-9,12-13H,1-2,6-7,10-11,14H2,(H,19,20)

>  <InChI Key>
BLJRTTSMEWRXQE-UHFFFAOYSA-N

