[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione

C20H26O7S — CID 568075

About [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione (PubChem CID 568075) has the molecular formula C20H26O7S and a molecular weight of 410.49 g/mol. Its IUPAC name is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione.

Molecular Properties

• Compound Name: [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione
• PubChem CID: 568075
• Molecular Formula: C20H26O7S
• Molecular Weight: 410.49 g/mol
• Exact Mass: 410.14
• IUPAC Name: [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione
• SMILES: Cc1ccc(OC(=S)OC2C(C3COC(C)(C)O3)OC3OC(C)(C)OC32)cc1
• InChI: InChI=1S/C20H26O7S/c1-11-6-8-12(9-7-11)22-18(28)24-15-14(13-10-21-19(2,3)25-13)23-17-16(15)26-20(4,5)27-17/h6-9,13-17H,10H2,1-5H3
• InChIKey: PFNJAEQAVXLCMV-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 64.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.49
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione?

The IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione (CID 568075) is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione.

What is the SMILES notation for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione?

The canonical SMILES for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione is Cc1ccc(OC(=S)OC2C(C3COC(C)(C)O3)OC3OC(C)(C)OC32)cc1.

What is the InChIKey of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione?

The InChIKey is PFNJAEQAVXLCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7S/c1-11-6-8-12(9-7-11)22-18(28)24-15-14(13-10-21-19(2,3)25-13)23-17-16(15)26-20(4,5)27-17/h6-9,13-17H,10H2,1-5H3.

What are the key properties of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione?

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione has a molecular weight of 410.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-methylphenoxy)methanethione is sourced from PubChem (CID 568075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).