4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate

C₁₂₅H₁₂₅N₇O₂₃S₅ — CID 159417732

About 4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate

4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate (PubChem CID 159417732) has the molecular formula C₁₂₅H₁₂₅N₇O₂₃S₅ and a molecular weight of 2253.74 g/mol. Its IUPAC name is 4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate.

Molecular Properties

• Compound Name: 4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate
• PubChem CID: 159417732
• Molecular Formula: C₁₂₅H₁₂₅N₇O₂₃S₅
• Molecular Weight: 2253.74 g/mol
• Exact Mass: 2251.74
• IUPAC Name: 4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate
• SMILES: C.C.C.C.CO.O=C(Oc1ccccc1)c1cccc(CO)c1.O=C(Oc1ccccc1)c1cccc(COc2ccc(Sc3ccncc3C3OCCO3)cc2)c1.O=C1NC(=O)C(c2cnccc2Sc2ccc(OCc3cccc(CO)c3)cc2)N1.O=Cc1cnccc1Sc1ccc(OCc2cccc(CO)c2)cc1.OCc1cccc(COc2ccc(Sc3ccncc3C3OCCO3)cc2)c1.Oc1ccc(Sc2ccncc2C2OCCO2)cc1
• InChI: InChI=1S/C28H23NO5S.C22H19N3O4S.C22H21NO4S.C20H17NO3S.C14H13NO3S.C14H12O3.CH4O.4CH4/c30-27(34-23-7-2-1-3-8-23)21-6-4-5-20(17-21)19-33-22-9-11-24(12-10-22)35-26-13-14-29-18-25(26)28-31-15-16-32-28;26-12-14-2-1-3-15(10-14)13-29-16-4-6-17(7-5-16)30-19-8-9-23-11-18(19)20-21(27)25-22(28)24-20;24-14-16-2-1-3-17(12-16)15-27-18-4-6-19(7-5-18)28-21-8-9-23-13-20(21)22-25-10-11-26-22;22-12-15-2-1-3-16(10-15)14-24-18-4-6-19(7-5-18)25-20-8-9-21-11-17(20)13-23;16-10-1-3-11(4-2-10)19-13-5-6-15-9-12(13)14-17-7-8-18-14;15-10-11-5-4-6-12(9-11)14(16)17-13-7-2-1-3-8-13;1-2;;;;/h1-14,17-18,28H,15-16,19H2;1-11,20,26H,12-13H2,(H2,24,25,27,28);1-9,12-13,22,24H,10-11,14-15H2;1-11,13,22H,12,14H2;1-6,9,14,16H,7-8H2;1-9,15H,10H2;2H,1H3;4*1H4
• InChIKey: LPJIGTDYEDNHKQ-UHFFFAOYSA-N
• XLogP: 25.26
• TPSA: 406.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 35
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2253.74
LogP ≤ 5	25.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate?

The IUPAC name of 4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate (CID 159417732) is 4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate.

What is the SMILES notation for 4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate?

The canonical SMILES for 4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate is C.C.C.C.CO.O=C(Oc1ccccc1)c1cccc(CO)c1.O=C(Oc1ccccc1)c1cccc(COc2ccc(Sc3ccncc3C3OCCO3)cc2)c1.O=C1NC(=O)C(c2cnccc2Sc2ccc(OCc3cccc(CO)c3)cc2)N1.O=Cc1cnccc1Sc1ccc(OCc2cccc(CO)c2)cc1.OCc1cccc(COc2ccc(Sc3ccncc3C3OCCO3)cc2)c1.Oc1ccc(Sc2ccncc2C2OCCO2)cc1.

What is the InChIKey of 4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate?

The InChIKey is LPJIGTDYEDNHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5S.C22H19N3O4S.C22H21NO4S.C20H17NO3S.C14H13NO3S.C14H12O3.CH4O.4CH4/c30-27(34-23-7-2-1-3-8-23)21-6-4-5-20(17-21)19-33-22-9-11-24(12-10-22)35-26-13-14-29-18-25(26)28-31-15-16-32-28;26-12-14-2-1-3-15(10-14)13-29-16-4-6-17(7-5-16)30-19-8-9-23-11-18(19)20-21(27)25-22(28)24-20;24-14-16-2-1-3-17(12-16)15-27-18-4-6-19(7-5-18)28-21-8-9-23-13-20(21)22-25-10-11-26-22;22-12-15-2-1-3-16(10-15)14-24-18-4-6-19(7-5-18)25-20-8-9-21-11-17(20)13-23;16-10-1-3-11(4-2-10)19-13-5-6-15-9-12(13)14-17-7-8-18-14;15-10-11-5-4-6-12(9-11)14(16)17-13-7-2-1-3-8-13;1-2;;;;/h1-14,17-18,28H,15-16,19H2;1-11,20,26H,12-13H2,(H2,24,25,27,28);1-9,12-13,22,24H,10-11,14-15H2;1-11,13,22H,12,14H2;1-6,9,14,16H,7-8H2;1-9,15H,10H2;2H,1H3;4*1H4.

What are the key properties of 4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate?

4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate has a molecular weight of 2253.74 g/mol, XLogP of 25.26, 35 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenol;[3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]phenyl]methanol;4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanylpyridine-3-carbaldehyde;5-[4-[4-[[3-(hydroxymethyl)phenyl]methoxy]phenyl]sulfanyl-3-pyridinyl]imidazolidine-2,4-dione;methane;methanol;phenyl 3-[[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenoxy]methyl]benzoate;phenyl 3-(hydroxymethyl)benzoate is sourced from PubChem (CID 159417732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159417732 — identifiers, structure, computed properties (public domain)

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