6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol

C25H31NO4S — CID 142380254

About 6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol

6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 142380254) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is 6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

• Compound Name: 6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
• PubChem CID: 142380254
• Molecular Formula: C25H31NO4S
• Molecular Weight: 441.59 g/mol
• Exact Mass: 441.20
• IUPAC Name: 6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
• SMILES: CCc1ccc(N(Sc2ccc3c(c2)C(O)CC(C2CCOCC2)O3)C2COC2)cc1
• InChI: InChI=1S/C25H31NO4S/c1-2-17-3-5-19(6-4-17)26(20-15-29-16-20)31-21-7-8-24-22(13-21)23(27)14-25(30-24)18-9-11-28-12-10-18/h3-8,13,18,20,23,25,27H,2,9-12,14-16H2,1H3
• InChIKey: GBWYBWZIVVTPIB-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.59
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?

The IUPAC name of 6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol (CID 142380254) is 6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol.

What is the SMILES notation for 6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?

The canonical SMILES for 6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol is CCc1ccc(N(Sc2ccc3c(c2)C(O)CC(C2CCOCC2)O3)C2COC2)cc1.

What is the InChIKey of 6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?

The InChIKey is GBWYBWZIVVTPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-2-17-3-5-19(6-4-17)26(20-15-29-16-20)31-21-7-8-24-22(13-21)23(27)14-25(30-24)18-9-11-28-12-10-18/h3-8,13,18,20,23,25,27H,2,9-12,14-16H2,1H3.

What are the key properties of 6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?

6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 441.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-ethyl-N-(oxetan-3-yl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 142380254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).