1-isothiocyanatooctane

ID: ALA2285740

Cas Number: 4430-45-9

PubChem CID: 78161

Product Number: O484770, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H17NS

Molecular Weight: 171.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCN=C=S

Standard InChI:  InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3

Standard InChI Key:  YEZHGQZHWKJPCM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
   18.3089  -16.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6045  -16.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6111  -15.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6171  -14.6889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0199  -16.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7242  -16.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4352  -16.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1396  -16.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8506  -16.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5550  -16.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2660  -16.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  2  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2285740

   octyl isothiocyanate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 171.31

Molecular Weight (Monoisotopic): 171.1082

AlogP: 3.45

#Rotatable Bonds: 7

Polar Surface Area: 12.36

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.92

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.32

Np Likeness Score: 0.69

References

1. Li D, Shu Y, Li P, Zhang W, Ni H, Cao Y.  (2013)  Synthesis and structureactivity relationships of aliphatic isothiocyanate analogs as antibiotic agents,  22  (7): [10.1007/s00044-012-0323-4]

Source

Source(1):

• Scientific Literature