[(S,Sdi-sec-butylO-ethyl phosphorodithioate)

ID: ALA2228571

Chembl Id: CHEMBL2228571

Cas Number: 95465-99-9

PubChem CID: 91752

Product Number: C117645M

Max Phase: Preclinical

Molecular Formula: C10H23O2PS2

Molecular Weight: 270.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(SC(C)CC)SC(C)CC

Standard InChI:  InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3

Standard InChI Key:  KXRPCFINVWWFHQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2228571

   CADUSAFOS

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: 270.40

Molecular Weight (Monoisotopic): 270.0877

AlogP: 5.19

#Rotatable Bonds: 8

Polar Surface Area: 26.30

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.57

Np Likeness Score: 0.27

References

1. Meher HC, Gajbhiye VT, Singh G, Kamra A, Chawla G..  (2010)  Persistence and nematicidal efficacy of carbosulfan, cadusafos, phorate, and triazophos in soil and uptake by chickpea and tomato crops under tropical conditions.,  58  (3): [PMID:20085277] [10.1021/jf903609d]

2. Qiao K, Liu X, Wang H, Xia X, Ji X, Wang K..  (2012)  Effect of abamectin on root-knot nematodes and tomato yield.,  68  (6): [PMID:22395950] [10.1002/ps.2338]

Source

Source(1):

• Scientific Literature