Mrv1572004221603272D          

 13 12  0  0  0  0            999 V2000
   -6.0770    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    3.1599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  3  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007965

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOCCOCCSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO2S/c1-2-3-4-11-5-6-12-7-8-13-9-10/h2-8H2,1H3

> <INCHI_KEY>
JVGPVVUTUMQJKL-UHFFFAOYSA-N

> <FORMULA>
C9H17NO2S

> <MOLECULAR_WEIGHT>
203.3

> <EXACT_MASS>
203.097999965

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.738816846362404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butoxy-2-[2-(cyanosulfanyl)ethoxy]ethane

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.8630246783333333

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8406793640830723

> <JCHEM_POLAR_SURFACE_AREA>
42.25

> <JCHEM_REFRACTIVITY>
56.162000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butoxy-2-[2-(cyanosulfanyl)ethoxy]ethane

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(2-Butoxyethoxy)ethyl thiocyanate

> <CAS>
112-56-1

> <SYNONYMS>
1-butoxy-2-[2-(cyanosulfanyl)ethoxy]ethane

$$$$