[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate

C28H31Cl2N3O3S4 — CID 87602511

About [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate

[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate (PubChem CID 87602511) has the molecular formula C28H31Cl2N3O3S4 and a molecular weight of 656.75 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate.

Molecular Properties

• Compound Name: [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate
• PubChem CID: 87602511
• Molecular Formula: C28H31Cl2N3O3S4
• Molecular Weight: 656.75 g/mol
• Exact Mass: 655.06
• IUPAC Name: [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate
• SMILES: CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1.CN(C)C(=S)SSC(=S)N(C)C
• InChI: InChI=1S/C22H19Cl2NO3.C6H12N2S4/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15;1-7(2)5(9)11-12-6(10)8(3)4/h3-12,17-18,20H,1-2H3;1-4H3
• InChIKey: QHWPDKJHZBSKLH-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 65.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate?

The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate (CID 87602511) is [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate.

What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate?

The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate is CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1.CN(C)C(=S)SSC(=S)N(C)C.

What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate?

The InChIKey is QHWPDKJHZBSKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO3.C6H12N2S4/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15;1-7(2)5(9)11-12-6(10)8(3)4/h3-12,17-18,20H,1-2H3;1-4H3.

What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate?

[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate has a molecular weight of 656.75 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 87602511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).