chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one

C40H43ClF6N2O6P2S4 — CID 161115123

About chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one

chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one (PubChem CID 161115123) has the molecular formula C40H43ClF6N2O6P2S4 and a molecular weight of 987.45 g/mol. Its IUPAC name is chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one
• PubChem CID: 161115123
• Molecular Formula: C40H43ClF6N2O6P2S4
• Molecular Weight: 987.45 g/mol
• Exact Mass: 986.11
• IUPAC Name: chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one
• SMILES: CP(=S)(Cl)OCC(F)(F)F.Cc1sc(-c2ccccc2)nc1C1=C(O)C(C)(C)CC1=O.Cc1sc(-c2ccccc2)nc1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)CC1=O
• InChI: InChI=1S/C20H21F3NO3PS2.C17H17NO2S.C3H5ClF3OPS/c1-12-16(24-18(30-12)13-8-6-5-7-9-13)15-14(25)10-19(2,3)17(15)27-28(4,29)26-11-20(21,22)23;1-10-14(13-12(19)9-17(2,3)15(13)20)18-16(21-10)11-7-5-4-6-8-11;1-9(4,10)8-2-3(5,6)7/h5-9H,10-11H2,1-4H3;4-8,20H,9H2,1-3H3;2H2,1H3
• InChIKey: UKFGWZFWZHPOGH-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 107.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.45
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one?

The IUPAC name of chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one (CID 161115123) is chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one.

What is the SMILES notation for chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one?

The canonical SMILES for chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one is CP(=S)(Cl)OCC(F)(F)F.Cc1sc(-c2ccccc2)nc1C1=C(O)C(C)(C)CC1=O.Cc1sc(-c2ccccc2)nc1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)CC1=O.

What is the InChIKey of chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one?

The InChIKey is UKFGWZFWZHPOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3NO3PS2.C17H17NO2S.C3H5ClF3OPS/c1-12-16(24-18(30-12)13-8-6-5-7-9-13)15-14(25)10-19(2,3)17(15)27-28(4,29)26-11-20(21,22)23;1-10-14(13-12(19)9-17(2,3)15(13)20)18-16(21-10)11-7-5-4-6-8-11;1-9(4,10)8-2-3(5,6)7/h5-9H,10-11H2,1-4H3;4-8,20H,9H2,1-3H3;2H2,1H3.

What are the key properties of chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one?

chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one has a molecular weight of 987.45 g/mol, XLogP of 13.49, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxycyclopent-2-en-1-one;3-hydroxy-4,4-dimethyl-2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)cyclopent-2-en-1-one is sourced from PubChem (CID 161115123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).