S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate

C32H30O5S — CID 23508707

IUPACS-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate
SMILESCOc1ccc(C(OCCCC(=O)Sc2ccc(C=O)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H30O5S/c1-35-28-16-12-26(13-17-28)32(25-7-4-3-5-8-25,27-14-18-29(36-2)19-15-27)37-22-6-9-31(34)38-30-20-10-24(23-33)11-21-30/h3-5,7-8,10-21,23H,6,9,22H2,1-2H3
InChIKeyPTBKLESVHZWJGJ-UHFFFAOYSA-N
MW526.65 g/mol
LogP6.92
Rot. Bonds12

About S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate

S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate (PubChem CID 23508707) has the molecular formula C32H30O5S and a molecular weight of 526.65 g/mol. Its IUPAC name is S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate.

Molecular Properties

Compound NameS-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate
PubChem CID23508707
Molecular FormulaC32H30O5S
Molecular Weight526.65 g/mol
Exact Mass526.18
IUPAC NameS-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate
SMILESCOc1ccc(C(OCCCC(=O)Sc2ccc(C=O)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H30O5S/c1-35-28-16-12-26(13-17-28)32(25-7-4-3-5-8-25,27-14-18-29(36-2)19-15-27)37-22-6-9-31(34)38-30-20-10-24(23-33)11-21-30/h3-5,7-8,10-21,23H,6,9,22H2,1-2H3
InChIKeyPTBKLESVHZWJGJ-UHFFFAOYSA-N
XLogP6.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyldisulfanyl]ethanol
CID 11408463
3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid
CID 71739591
4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 18974823
2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane
CID 144822259
6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid
CID 54451752
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
methyl 5-trityloxypentanoate
CID 171841896
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
CID 135587657

Frequently Asked Questions

What is the IUPAC name of S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate?
The IUPAC name of S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate (CID 23508707) is S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate.
What is the SMILES notation for S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate?
The canonical SMILES for S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate is COc1ccc(C(OCCCC(=O)Sc2ccc(C=O)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate?
The InChIKey is PTBKLESVHZWJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O5S/c1-35-28-16-12-26(13-17-28)32(25-7-4-3-5-8-25,27-14-18-29(36-2)19-15-27)37-22-6-9-31(34)38-30-20-10-24(23-33)11-21-30/h3-5,7-8,10-21,23H,6,9,22H2,1-2H3.
What are the key properties of S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate?
S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate has a molecular weight of 526.65 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-formylphenyl) 4-[bis(4-methoxyphenyl)-phenylmethoxy]butanethioate is sourced from PubChem (CID 23508707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).