2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol

C30H41NO2S — CID 59806347

About 2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol

2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol (PubChem CID 59806347) has the molecular formula C30H41NO2S and a molecular weight of 479.73 g/mol. Its IUPAC name is 2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol.

Molecular Properties

• Compound Name: 2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
• PubChem CID: 59806347
• Molecular Formula: C30H41NO2S
• Molecular Weight: 479.73 g/mol
• Exact Mass: 479.29
• IUPAC Name: 2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
• SMILES: CN1C(=CC2C(O)C(C=C3C=C(C(C)(C)C)SC(C(C)(C)C)=C3)C2O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C30H41NO2S/c1-28(2,3)24-15-18(16-25(34-24)29(4,5)6)14-19-26(32)20(27(19)33)17-23-30(7,8)21-12-10-11-13-22(21)31(23)9/h10-17,19-20,26-27,32-33H,1-9H3
• InChIKey: SZGDSSMQDCXLPP-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.73
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol?

The IUPAC name of 2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol (CID 59806347) is 2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol.

What is the SMILES notation for 2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol?

The canonical SMILES for 2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol is CN1C(=CC2C(O)C(C=C3C=C(C(C)(C)C)SC(C(C)(C)C)=C3)C2O)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol?

The InChIKey is SZGDSSMQDCXLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO2S/c1-28(2,3)24-15-18(16-25(34-24)29(4,5)6)14-19-26(32)20(27(19)33)17-23-30(7,8)21-12-10-11-13-22(21)31(23)9/h10-17,19-20,26-27,32-33H,1-9H3.

What are the key properties of 2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol?

2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol has a molecular weight of 479.73 g/mol, XLogP of 6.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol is sourced from PubChem (CID 59806347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).