S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate

C26H33F5O3S2 — CID 164597245

About S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate

S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate (PubChem CID 164597245) has the molecular formula C26H33F5O3S2 and a molecular weight of 552.67 g/mol. Its IUPAC name is S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate.

Molecular Properties

• Compound Name: S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate
• PubChem CID: 164597245
• Molecular Formula: C26H33F5O3S2
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.18
• IUPAC Name: S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate
• SMILES: Cc1c(C(F)(F)C(F)(F)F)c(=O)sc2cc(OCCCCCCCCCCSC(=O)C(C)C)ccc12
• InChI: InChI=1S/C26H33F5O3S2/c1-17(2)23(32)35-15-11-9-7-5-4-6-8-10-14-34-19-12-13-20-18(3)22(24(33)36-21(20)16-19)25(27,28)26(29,30)31/h12-13,16-17H,4-11,14-15H2,1-3H3
• InChIKey: QNQIZOGWYGVLJM-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 43.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate?

The IUPAC name of S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate (CID 164597245) is S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate.

What is the SMILES notation for S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate?

The canonical SMILES for S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate is Cc1c(C(F)(F)C(F)(F)F)c(=O)sc2cc(OCCCCCCCCCCSC(=O)C(C)C)ccc12.

What is the InChIKey of S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate?

The InChIKey is QNQIZOGWYGVLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F5O3S2/c1-17(2)23(32)35-15-11-9-7-5-4-6-8-10-14-34-19-12-13-20-18(3)22(24(33)36-21(20)16-19)25(27,28)26(29,30)31/h12-13,16-17H,4-11,14-15H2,1-3H3.

What are the key properties of S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate?

S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate has a molecular weight of 552.67 g/mol, XLogP of 8.64, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate is sourced from PubChem (CID 164597245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).