dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol

C114H160O8S3 — CID 159724457

About dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol

dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol (PubChem CID 159724457) has the molecular formula C114H160O8S3 and a molecular weight of 1754.73 g/mol. Its IUPAC name is dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol
• PubChem CID: 159724457
• Molecular Formula: C114H160O8S3
• Molecular Weight: 1754.73 g/mol
• Exact Mass: 1753.13
• IUPAC Name: dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol
• SMILES: CCCCCCCCCCCCS.CCCCCCCCCCCCSCC(COc1cccc(OCC(CSCCCCCCCCCCCC)OCC(O)COc2c(C(C)c3ccccc3)cc(C(C)c3ccccc3)cc2C(C)c2ccccc2)c1)OCC(O)COc1c(C(C)c2ccccc2)cc(C(C)c2ccccc2)cc1C(C)c1ccccc1
• InChI: InChI=1S/C102H134O8S2.C12H26S/c1-9-11-13-15-17-19-21-23-25-45-62-111-75-95(105-69-91(103)71-109-101-97(79(5)85-52-37-29-38-53-85)64-89(77(3)83-48-33-27-34-49-83)65-98(101)80(6)86-54-39-30-40-55-86)73-107-93-60-47-61-94(68-93)108-74-96(76-112-63-46-26-24-22-20-18-16-14-12-10-2)106-70-92(104)72-110-102-99(81(7)87-56-41-31-42-57-87)66-90(78(4)84-50-35-28-36-51-84)67-100(102)82(8)88-58-43-32-44-59-88;1-2-3-4-5-6-7-8-9-10-11-12-13/h27-44,47-61,64-68,77-82,91-92,95-96,103-104H,9-26,45-46,62-63,69-76H2,1-8H3;13H,2-12H2,1H3
• InChIKey: NALLSTKPORUVEF-UHFFFAOYSA-N
• XLogP: 31.15
• TPSA: 95.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 66
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.73
LogP ≤ 5	31.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol?

The IUPAC name of dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol (CID 159724457) is dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol.

What is the SMILES notation for dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol?

The canonical SMILES for dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol is CCCCCCCCCCCCS.CCCCCCCCCCCCSCC(COc1cccc(OCC(CSCCCCCCCCCCCC)OCC(O)COc2c(C(C)c3ccccc3)cc(C(C)c3ccccc3)cc2C(C)c2ccccc2)c1)OCC(O)COc1c(C(C)c2ccccc2)cc(C(C)c2ccccc2)cc1C(C)c1ccccc1.

What is the InChIKey of dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol?

The InChIKey is NALLSTKPORUVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H134O8S2.C12H26S/c1-9-11-13-15-17-19-21-23-25-45-62-111-75-95(105-69-91(103)71-109-101-97(79(5)85-52-37-29-38-53-85)64-89(77(3)83-48-33-27-34-49-83)65-98(101)80(6)86-54-39-30-40-55-86)73-107-93-60-47-61-94(68-93)108-74-96(76-112-63-46-26-24-22-20-18-16-14-12-10-2)106-70-92(104)72-110-102-99(81(7)87-56-41-31-42-57-87)66-90(78(4)84-50-35-28-36-51-84)67-100(102)82(8)88-58-43-32-44-59-88;1-2-3-4-5-6-7-8-9-10-11-12-13/h27-44,47-61,64-68,77-82,91-92,95-96,103-104H,9-26,45-46,62-63,69-76H2,1-8H3;13H,2-12H2,1H3.

What are the key properties of dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol?

dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol has a molecular weight of 1754.73 g/mol, XLogP of 31.15, 66 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dodecane-1-thiol;1-[1-dodecylsulfanyl-3-[3-[3-dodecylsulfanyl-2-[2-hydroxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propoxy]propoxy]phenoxy]propan-2-yl]oxy-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 159724457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).