Mrv0541 02241204322D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0904

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCNC(=O)OCC#CI

> <INCHI_IDENTIFIER>
InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)

> <INCHI_KEY>
WYVVKGNFXHOCQV-UHFFFAOYSA-N

> <FORMULA>
C8H12INO2

> <MOLECULAR_WEIGHT>
281.0909

> <EXACT_MASS>
280.991272053

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.950591114364403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-iodoprop-2-yn-1-yl N-butylcarbamate

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
2.5439000000000007

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.995671745814185

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
54.803200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodopropynyl butylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0904

> <NAME>
3-Iodo-2-propynyl butyl carbamate

> <CAS>
55406-53-6

> <SYNONYMS>
3-Iodo-2-propynyl butyl carbamic acid; 3-Iodo-2-propynyl butylcarbamate; 3-Iodo-2-propynyl N-butylcarbamate; 3-iodo-2-propynyl-butylcarbamate; 3-iodo-2-propynylbutylcarbamate; 3-iodoprop-2-yn-1-yl butylcarbamate; 3-IPBC; Butyl-3-iodo-2-propynylcarbamate; Carbamic acid, butyl-, 3-iodo-2-propynyl ester; Carbamic acid, butyl-3-iodo-2-propynyl ester; Caswell No. 501A; Iodopropynyl butylcarbamate; IPBC; Troysan KK-108A; Troysan polyphase anti-mildew; Woodlife

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Household Toxin; Synthetic Compound

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