S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate

C35H46O4S — CID 135574414

IUPACS-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate
SMILESCCCCCCOC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)SC(=O)CCC(C)C
InChIInChI=1S/C35H46O4S/c1-5-6-7-14-25-38-26-33(40-34(36)24-19-28(2)3)27-39-35(29-15-10-8-11-16-29,30-17-12-9-13-18-30)31-20-22-32(37-4)23-21-31/h8-13,15-18,20-23,28,33H,5-7,14,19,24-27H2,1-4H3/t33-/m0/s1
InChIKeyGAWVXYUZXPLZGM-XIFFEERXSA-N
MW562.82 g/mol
LogP8.67
Rot. Bonds18

About S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate

S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate (PubChem CID 135574414) has the molecular formula C35H46O4S and a molecular weight of 562.82 g/mol. Its IUPAC name is S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate.

Molecular Properties

Compound NameS-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate
PubChem CID135574414
Molecular FormulaC35H46O4S
Molecular Weight562.82 g/mol
Exact Mass562.31
IUPAC NameS-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate
SMILESCCCCCCOC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)SC(=O)CCC(C)C
InChIInChI=1S/C35H46O4S/c1-5-6-7-14-25-38-26-33(40-34(36)24-19-28(2)3)27-39-35(29-15-10-8-11-16-29,30-17-12-9-13-18-30)31-20-22-32(37-4)23-21-31/h8-13,15-18,20-23,28,33H,5-7,14,19,24-27H2,1-4H3/t33-/m0/s1
InChIKeyGAWVXYUZXPLZGM-XIFFEERXSA-N
XLogP8.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.82
LogP ≤ 58.67
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'}

Analyze S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate with MolForge

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Related Compounds

S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
CID 135587657
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
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate
CID 11115011
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate
CID 10097117
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate?
The IUPAC name of S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate (CID 135574414) is S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate.
What is the SMILES notation for S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate?
The canonical SMILES for S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate is CCCCCCOC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)SC(=O)CCC(C)C.
What is the InChIKey of S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate?
The InChIKey is GAWVXYUZXPLZGM-XIFFEERXSA-N. The full InChI is InChI=1S/C35H46O4S/c1-5-6-7-14-25-38-26-33(40-34(36)24-19-28(2)3)27-39-35(29-15-10-8-11-16-29,30-17-12-9-13-18-30)31-20-22-32(37-4)23-21-31/h8-13,15-18,20-23,28,33H,5-7,14,19,24-27H2,1-4H3/t33-/m0/s1.
What are the key properties of S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate?
S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate has a molecular weight of 562.82 g/mol, XLogP of 8.67, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate is sourced from PubChem (CID 135574414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).