4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol

C83H104O13S3 — CID 158746243

About 4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol

4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol (PubChem CID 158746243) has the molecular formula C83H104O13S3 and a molecular weight of 1405.93 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol
• PubChem CID: 158746243
• Molecular Formula: C83H104O13S3
• Molecular Weight: 1405.93 g/mol
• Exact Mass: 1404.66
• IUPAC Name: 4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol
• SMILES: C=C(C)C(=O)OC1(c2ccc(C)cc2)CCOCC1.C=C(C)C(=O)OC1(c2ccc(C)cc2)CCSCC1.Cc1ccc(C2(O)CCOCC2)cc1.Cc1ccc(C2(O)CCS(=O)(=O)CC2)cc1.Cc1ccc(C2(O)CCSCC2)cc1.OC1(c2cccc3ccccc23)CCOCC1
• InChI: InChI=1S/C16H20O3.C16H20O2S.C15H16O2.C12H16O3S.C12H16O2.C12H16OS/c1-12(2)15(17)19-16(8-10-18-11-9-16)14-6-4-13(3)5-7-14;1-12(2)15(17)18-16(8-10-19-11-9-16)14-6-4-13(3)5-7-14;16-15(8-10-17-11-9-15)14-7-3-5-12-4-1-2-6-13(12)14;1-10-2-4-11(5-3-10)12(13)6-8-16(14,15)9-7-12;2*1-10-2-4-11(5-3-10)12(13)6-8-14-9-7-12/h2*4-7H,1,8-11H2,2-3H3;1-7,16H,8-11H2;2-5,13H,6-9H2,1H3;2*2-5,13H,6-9H2,1H3
• InChIKey: IMXPCLCJUKJSOB-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 195.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.93
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol?

The IUPAC name of 4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol (CID 158746243) is 4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol.

What is the SMILES notation for 4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol?

The canonical SMILES for 4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol is C=C(C)C(=O)OC1(c2ccc(C)cc2)CCOCC1.C=C(C)C(=O)OC1(c2ccc(C)cc2)CCSCC1.Cc1ccc(C2(O)CCOCC2)cc1.Cc1ccc(C2(O)CCS(=O)(=O)CC2)cc1.Cc1ccc(C2(O)CCSCC2)cc1.OC1(c2cccc3ccccc23)CCOCC1.

What is the InChIKey of 4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol?

The InChIKey is IMXPCLCJUKJSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3.C16H20O2S.C15H16O2.C12H16O3S.C12H16O2.C12H16OS/c1-12(2)15(17)19-16(8-10-18-11-9-16)14-6-4-13(3)5-7-14;1-12(2)15(17)18-16(8-10-19-11-9-16)14-6-4-13(3)5-7-14;16-15(8-10-17-11-9-15)14-7-3-5-12-4-1-2-6-13(12)14;1-10-2-4-11(5-3-10)12(13)6-8-16(14,15)9-7-12;2*1-10-2-4-11(5-3-10)12(13)6-8-14-9-7-12/h2*4-7H,1,8-11H2,2-3H3;1-7,16H,8-11H2;2-5,13H,6-9H2,1H3;2*2-5,13H,6-9H2,1H3.

What are the key properties of 4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol?

4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol has a molecular weight of 1405.93 g/mol, XLogP of 15.89, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)-1,1-dioxothian-4-ol;4-(4-methylphenyl)oxan-4-ol;[4-(4-methylphenyl)oxan-4-yl] 2-methylprop-2-enoate;4-(4-methylphenyl)thian-4-ol;[4-(4-methylphenyl)thian-4-yl] 2-methylprop-2-enoate;4-naphthalen-1-yloxan-4-ol is sourced from PubChem (CID 158746243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).