cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate

C22H22Cl3NO3S — CID 57144086

About cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate

cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate (PubChem CID 57144086) has the molecular formula C22H22Cl3NO3S and a molecular weight of 486.85 g/mol. Its IUPAC name is cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
• PubChem CID: 57144086
• Molecular Formula: C22H22Cl3NO3S
• Molecular Weight: 486.85 g/mol
• Exact Mass: 485.04
• IUPAC Name: cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
• SMILES: CC1(C)[C@H](CC(Cl)(Cl)Cl)[C@H]1C(=O)OC(C(N)=S)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C22H22Cl3NO3S/c1-21(2)16(12-22(23,24)25)17(21)20(27)29-18(19(26)30)13-7-6-10-15(11-13)28-14-8-4-3-5-9-14/h3-11,16-18H,12H2,1-2H3,(H2,26,30)/t16-,17+,18?/m1/s1
• InChIKey: BFNBRCJNOQRKIJ-DVKDBIPTSA-N
• XLogP: 6.38
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.85
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?

The IUPAC name of cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate (CID 57144086) is cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate.

What is the SMILES notation for cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?

The canonical SMILES for cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate is CC1(C)[C@H](CC(Cl)(Cl)Cl)[C@H]1C(=O)OC(C(N)=S)c1cccc(Oc2ccccc2)c1.

What is the InChIKey of cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?

The InChIKey is BFNBRCJNOQRKIJ-DVKDBIPTSA-N. The full InChI is InChI=1S/C22H22Cl3NO3S/c1-21(2)16(12-22(23,24)25)17(21)20(27)29-18(19(26)30)13-7-6-10-15(11-13)28-14-8-4-3-5-9-14/h3-11,16-18H,12H2,1-2H3,(H2,26,30)/t16-,17+,18?/m1/s1.

What are the key properties of cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate?

cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate has a molecular weight of 486.85 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 57144086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).