[6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone

C29H32O2S — CID 58330179

IUPAC[6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone
SMILESCC(C)Cc1cc(C(C)(C)C)cc2c1OC(C(=O)c1ccccc1)SC2c1ccccc1
InChIInChI=1S/C29H32O2S/c1-19(2)16-22-17-23(29(3,4)5)18-24-26(22)31-28(25(30)20-12-8-6-9-13-20)32-27(24)21-14-10-7-11-15-21/h6-15,17-19,27-28H,16H2,1-5H3
InChIKeyXLYIZCMQVWLBBF-UHFFFAOYSA-N
MW444.64 g/mol
LogP7.61
Rot. Bonds5

About [6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone

[6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone (PubChem CID 58330179) has the molecular formula C29H32O2S and a molecular weight of 444.64 g/mol. Its IUPAC name is [6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone
PubChem CID58330179
Molecular FormulaC29H32O2S
Molecular Weight444.64 g/mol
Exact Mass444.21
IUPAC Name[6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone
SMILESCC(C)Cc1cc(C(C)(C)C)cc2c1OC(C(=O)c1ccccc1)SC2c1ccccc1
InChIInChI=1S/C29H32O2S/c1-19(2)16-22-17-23(29(3,4)5)18-24-26(22)31-28(25(30)20-12-8-6-9-13-20)32-27(24)21-14-10-7-11-15-21/h6-15,17-19,27-28H,16H2,1-5H3
InChIKeyXLYIZCMQVWLBBF-UHFFFAOYSA-N
XLogP7.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone?
The IUPAC name of [6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone (CID 58330179) is [6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone.
What is the SMILES notation for [6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone?
The canonical SMILES for [6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone is CC(C)Cc1cc(C(C)(C)C)cc2c1OC(C(=O)c1ccccc1)SC2c1ccccc1.
What is the InChIKey of [6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone?
The InChIKey is XLYIZCMQVWLBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O2S/c1-19(2)16-22-17-23(29(3,4)5)18-24-26(22)31-28(25(30)20-12-8-6-9-13-20)32-27(24)21-14-10-7-11-15-21/h6-15,17-19,27-28H,16H2,1-5H3.
What are the key properties of [6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone?
[6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone has a molecular weight of 444.64 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-8-(2-methylpropyl)-4-phenyl-4H-1,3-benzoxathiin-2-yl]-phenylmethanone is sourced from PubChem (CID 58330179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).