2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine

C42H40F4O3S5 — CID 157405018

About 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine

2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine (PubChem CID 157405018) has the molecular formula C42H40F4O3S5 and a molecular weight of 829.11 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine
• PubChem CID: 157405018
• Molecular Formula: C42H40F4O3S5
• Molecular Weight: 829.11 g/mol
• Exact Mass: 828.15
• IUPAC Name: 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine
• SMILES: FC1(F)Oc2ccccc2SC1(F)F.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)SCCS2
• InChI: InChI=1S/C9H10O.C9H10S.C8H4F4OS.C8H8OS.C8H8S2/c2*1-2-6-9-8(4-1)5-3-7-10-9;9-7(10)8(11,12)14-6-4-2-1-3-5(6)13-7;2*1-2-4-8-7(3-1)9-5-6-10-8/h2*1-2,4,6H,3,5,7H2;1-4H;2*1-4H,5-6H2
• InChIKey: BNPSPOWNRSYDOG-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 27.69 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.11
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine?

The IUPAC name of 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine (CID 157405018) is 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine.

What is the SMILES notation for 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine?

The canonical SMILES for 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine is FC1(F)Oc2ccccc2SC1(F)F.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)OCCS2.c1ccc2c(c1)SCCS2.

What is the InChIKey of 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine?

The InChIKey is BNPSPOWNRSYDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C9H10S.C8H4F4OS.C8H8OS.C8H8S2/c2*1-2-6-9-8(4-1)5-3-7-10-9;9-7(10)8(11,12)14-6-4-2-1-3-5(6)13-7;2*1-2-4-8-7(3-1)9-5-6-10-8/h2*1-2,4,6H,3,5,7H2;1-4H;2*1-4H,5-6H2.

What are the key properties of 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine?

2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine has a molecular weight of 829.11 g/mol, XLogP of 13.15, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;2,2,3,3-tetrafluoro-1,4-benzoxathiine is sourced from PubChem (CID 157405018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).