2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran

C14H10ClF3S2 — CID 81261326

About 2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran

2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 81261326) has the molecular formula C14H10ClF3S2 and a molecular weight of 334.82 g/mol. Its IUPAC name is 2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

• Compound Name: 2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
• PubChem CID: 81261326
• Molecular Formula: C14H10ClF3S2
• Molecular Weight: 334.82 g/mol
• Exact Mass: 333.99
• IUPAC Name: 2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
• SMILES: Fc1cc(F)c(C(Cl)c2cc3c(s2)CCSC3)c(F)c1
• InChI: InChI=1S/C14H10ClF3S2/c15-14(13-9(17)4-8(16)5-10(13)18)12-3-7-6-19-2-1-11(7)20-12/h3-5,14H,1-2,6H2
• InChIKey: IVLLMTDZXZUIOU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.82
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?

The IUPAC name of 2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 81261326) is 2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

What is the SMILES notation for 2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?

The canonical SMILES for 2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is Fc1cc(F)c(C(Cl)c2cc3c(s2)CCSC3)c(F)c1.

What is the InChIKey of 2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?

The InChIKey is IVLLMTDZXZUIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3S2/c15-14(13-9(17)4-8(16)5-10(13)18)12-3-7-6-19-2-1-11(7)20-12/h3-5,14H,1-2,6H2.

What are the key properties of 2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?

2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 334.82 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[chloro-(2,4,6-trifluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 81261326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).