S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate

C39H54O4S — CID 135587657

IUPACS-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
SMILESCCCCCCCCOC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)SC(=O)CCCCCCC
InChIInChI=1S/C39H54O4S/c1-4-6-8-10-12-20-30-42-31-37(44-38(40)25-19-11-9-7-5-2)32-43-39(33-21-15-13-16-22-33,34-23-17-14-18-24-34)35-26-28-36(41-3)29-27-35/h13-18,21-24,26-29,37H,4-12,19-20,25,30-32H2,1-3H3/t37-/m0/s1
InChIKeyHXMPHRSAWPFRPK-QNGWXLTQSA-N
MW618.92 g/mol
LogP10.37
Rot. Bonds23

About S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate

S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate (PubChem CID 135587657) has the molecular formula C39H54O4S and a molecular weight of 618.92 g/mol. Its IUPAC name is S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate.

Molecular Properties

Compound NameS-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
PubChem CID135587657
Molecular FormulaC39H54O4S
Molecular Weight618.92 g/mol
Exact Mass618.37
IUPAC NameS-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
SMILESCCCCCCCCOC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)SC(=O)CCCCCCC
InChIInChI=1S/C39H54O4S/c1-4-6-8-10-12-20-30-42-31-37(44-38(40)25-19-11-9-7-5-2)32-43-39(33-21-15-13-16-22-33,34-23-17-14-18-24-34)35-26-28-36(41-3)29-27-35/h13-18,21-24,26-29,37H,4-12,19-20,25,30-32H2,1-3H3/t37-/m0/s1
InChIKeyHXMPHRSAWPFRPK-QNGWXLTQSA-N
XLogP10.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.92
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate
CID 135574414
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(E)-3-phenylprop-2-enoxy]propan-2-yl] decanethioate
CID 135771688
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol
CID 10051358
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-octadecoxypropan-2-yl]oxy-dimethylphosphane
CID 118667700
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
CID 118667697
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate
CID 11115011
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate
CID 10097117
1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 59819529

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate?
The IUPAC name of S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate (CID 135587657) is S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate.
What is the SMILES notation for S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate?
The canonical SMILES for S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate is CCCCCCCCOC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)SC(=O)CCCCCCC.
What is the InChIKey of S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate?
The InChIKey is HXMPHRSAWPFRPK-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H54O4S/c1-4-6-8-10-12-20-30-42-31-37(44-38(40)25-19-11-9-7-5-2)32-43-39(33-21-15-13-16-22-33,34-23-17-14-18-24-34)35-26-28-36(41-3)29-27-35/h13-18,21-24,26-29,37H,4-12,19-20,25,30-32H2,1-3H3/t37-/m0/s1.
What are the key properties of S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate?
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate has a molecular weight of 618.92 g/mol, XLogP of 10.37, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate is sourced from PubChem (CID 135587657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).