2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene

C25H20S — CID 3049735

IUPAC2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene
SMILESC1=C(c2ccccc2)SC2=C(CCc3ccccc32)C1c1ccccc1
InChIInChI=1S/C25H20S/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25/h1-14,17,23H,15-16H2
InChIKeyJJQWOBQGGGPYDQ-UHFFFAOYSA-N
MW352.50 g/mol
LogP6.92
Rot. Bonds2

About 2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene

2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene (PubChem CID 3049735) has the molecular formula C25H20S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene.

Molecular Properties

Compound Name2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene
PubChem CID3049735
Molecular FormulaC25H20S
Molecular Weight352.50 g/mol
Exact Mass352.13
IUPAC Name2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene
SMILESC1=C(c2ccccc2)SC2=C(CCc3ccccc32)C1c1ccccc1
InChIInChI=1S/C25H20S/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25/h1-14,17,23H,15-16H2
InChIKeyJJQWOBQGGGPYDQ-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene?
The IUPAC name of 2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene (CID 3049735) is 2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene.
What is the SMILES notation for 2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene?
The canonical SMILES for 2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene is C1=C(c2ccccc2)SC2=C(CCc3ccccc32)C1c1ccccc1.
What is the InChIKey of 2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene?
The InChIKey is JJQWOBQGGGPYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20S/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25/h1-14,17,23H,15-16H2.
What are the key properties of 2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene?
2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene has a molecular weight of 352.50 g/mol, XLogP of 6.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-5,6-dihydro-4H-benzo[h]thiochromene is sourced from PubChem (CID 3049735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).