4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene

C26H26OS — CID 12785396

IUPAC4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene
SMILESCOc1ccc(C2CC(c3ccccc3)SC3c4ccccc4CCC23)cc1
InChIInChI=1S/C26H26OS/c1-27-21-14-11-19(12-15-21)24-17-25(20-8-3-2-4-9-20)28-26-22-10-6-5-7-18(22)13-16-23(24)26/h2-12,14-15,23-26H,13,16-17H2,1H3
InChIKeyBAFXWTDRUOXDKD-UHFFFAOYSA-N
MW386.56 g/mol
LogP6.96
Rot. Bonds3

About 4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene

4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene (PubChem CID 12785396) has the molecular formula C26H26OS and a molecular weight of 386.56 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene
PubChem CID12785396
Molecular FormulaC26H26OS
Molecular Weight386.56 g/mol
Exact Mass386.17
IUPAC Name4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene
SMILESCOc1ccc(C2CC(c3ccccc3)SC3c4ccccc4CCC23)cc1
InChIInChI=1S/C26H26OS/c1-27-21-14-11-19(12-15-21)24-17-25(20-8-3-2-4-9-20)28-26-22-10-6-5-7-18(22)13-16-23(24)26/h2-12,14-15,23-26H,13,16-17H2,1H3
InChIKeyBAFXWTDRUOXDKD-UHFFFAOYSA-N
XLogP6.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene?
The IUPAC name of 4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene (CID 12785396) is 4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene?
The canonical SMILES for 4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene is COc1ccc(C2CC(c3ccccc3)SC3c4ccccc4CCC23)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene?
The InChIKey is BAFXWTDRUOXDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26OS/c1-27-21-14-11-19(12-15-21)24-17-25(20-8-3-2-4-9-20)28-26-22-10-6-5-7-18(22)13-16-23(24)26/h2-12,14-15,23-26H,13,16-17H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene?
4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene has a molecular weight of 386.56 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]thiochromene is sourced from PubChem (CID 12785396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).